1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide

C62H79ClN10O4 — CID 160740511

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide
SMILESC/C(=C\c1ccccc1)CN1CCC(Nc2nccn(Cc3ccc(CN)cc3)c2=O)CC1.CCCC(=O)Cl.CCCC(=O)NCc1ccc(Cn2ccnc(NC3CCN(C/C(C)=C/c4ccccc4)CC3)c2=O)cc1
InChIInChI=1S/C31H39N5O2.C27H33N5O.C4H7ClO/c1-3-7-29(37)33-21-26-10-12-27(13-11-26)23-36-19-16-32-30(31(36)38)34-28-14-17-35(18-15-28)22-24(2)20-25-8-5-4-6-9-25;1-21(17-22-5-3-2-4-6-22)19-31-14-11-25(12-15-31)30-26-27(33)32(16-13-29-26)20-24-9-7-23(18-28)8-10-24;1-2-3-4(5)6/h4-6,8-13,16,19-20,28H,3,7,14-15,17-18,21-23H2,1-2H3,(H,32,34)(H,33,37);2-10,13,16-17,25H,11-12,14-15,18-20,28H2,1H3,(H,29,30);2-3H2,1H3/b24-20+;21-17+;
InChIKeyRVNBCWHEJUPEPT-QFVVZUEQSA-N
MW1063.83 g/mol
LogP9.97
Rot. Bonds21

About 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide

1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide (PubChem CID 160740511) has the molecular formula C62H79ClN10O4 and a molecular weight of 1063.83 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide
PubChem CID160740511
Molecular FormulaC62H79ClN10O4
Molecular Weight1063.83 g/mol
Exact Mass1062.60
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide
SMILESC/C(=C\c1ccccc1)CN1CCC(Nc2nccn(Cc3ccc(CN)cc3)c2=O)CC1.CCCC(=O)Cl.CCCC(=O)NCc1ccc(Cn2ccnc(NC3CCN(C/C(C)=C/c4ccccc4)CC3)c2=O)cc1
InChIInChI=1S/C31H39N5O2.C27H33N5O.C4H7ClO/c1-3-7-29(37)33-21-26-10-12-27(13-11-26)23-36-19-16-32-30(31(36)38)34-28-14-17-35(18-15-28)22-24(2)20-25-8-5-4-6-9-25;1-21(17-22-5-3-2-4-6-22)19-31-14-11-25(12-15-31)30-26-27(33)32(16-13-29-26)20-24-9-7-23(18-28)8-10-24;1-2-3-4(5)6/h4-6,8-13,16,19-20,28H,3,7,14-15,17-18,21-23H2,1-2H3,(H,32,34)(H,33,37);2-10,13,16-17,25H,11-12,14-15,18-20,28H2,1H3,(H,29,30);2-3H2,1H3/b24-20+;21-17+;
InChIKeyRVNBCWHEJUPEPT-QFVVZUEQSA-N
XLogP9.97
TPSA172.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.83
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide with MolForge

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Related Compounds

N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]butanamide;sulfane
CID 143565172
3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-1-pyridin-2-ylpyrazin-2-one
CID 24969366
1-(3-aminopropyl)-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;benzaldehyde;1-[3-(benzylamino)propyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;oxolane
CID 161460214
3-[[1-(2,2-diphenylethyl)piperidin-4-yl]amino]-1-ethylpyrazin-2-one
CID 59293572
3-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-1-ethylpyrazin-2-one
CID 133453509
ethyl 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 62938971
1-[2-(dimethylamino)ethyl]-3-[[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]pyrazin-2-one
CID 74376083
2-[2-oxo-3-[[1-(2-phenoxyethyl)piperidin-4-yl]amino]pyrazin-1-yl]-N-phenylacetamide
CID 24895862
3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-prop-2-enylpyrazin-2-one
CID 24969545
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
N-[2-[2-[(1-benzylpiperidin-4-yl)amino]imidazo[4,5-b]pyridin-3-yl]ethyl]butanamide
CID 57116659

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide (CID 160740511) is 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide is C/C(=C\c1ccccc1)CN1CCC(Nc2nccn(Cc3ccc(CN)cc3)c2=O)CC1.CCCC(=O)Cl.CCCC(=O)NCc1ccc(Cn2ccnc(NC3CCN(C/C(C)=C/c4ccccc4)CC3)c2=O)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide?
The InChIKey is RVNBCWHEJUPEPT-QFVVZUEQSA-N. The full InChI is InChI=1S/C31H39N5O2.C27H33N5O.C4H7ClO/c1-3-7-29(37)33-21-26-10-12-27(13-11-26)23-36-19-16-32-30(31(36)38)34-28-14-17-35(18-15-28)22-24(2)20-25-8-5-4-6-9-25;1-21(17-22-5-3-2-4-6-22)19-31-14-11-25(12-15-31)30-26-27(33)32(16-13-29-26)20-24-9-7-23(18-28)8-10-24;1-2-3-4(5)6/h4-6,8-13,16,19-20,28H,3,7,14-15,17-18,21-23H2,1-2H3,(H,32,34)(H,33,37);2-10,13,16-17,25H,11-12,14-15,18-20,28H2,1H3,(H,29,30);2-3H2,1H3/b24-20+;21-17+;.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide?
1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide has a molecular weight of 1063.83 g/mol, XLogP of 9.97, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide is sourced from PubChem (CID 160740511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).