1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide

C31H43N5O — CID 77466536

IUPAC1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide
SMILESCCCC1CCC(N)(C(=O)NC(C#N)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H43N5O/c1-3-4-24-13-15-31(33,16-14-24)30(37)34-29(22-32)21-25-5-9-27(10-6-25)28-11-7-26(8-12-28)23-36-19-17-35(2)18-20-36/h5-12,24,29H,3-4,13-21,23,33H2,1-2H3,(H,34,37)
InChIKeyHSYJCDMYFPXQIC-UHFFFAOYSA-N
MW501.72 g/mol
LogP4.34
Rot. Bonds9

About 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide

1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide (PubChem CID 77466536) has the molecular formula C31H43N5O and a molecular weight of 501.72 g/mol. Its IUPAC name is 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide
PubChem CID77466536
Molecular FormulaC31H43N5O
Molecular Weight501.72 g/mol
Exact Mass501.35
IUPAC Name1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide
SMILESCCCC1CCC(N)(C(=O)NC(C#N)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H43N5O/c1-3-4-24-13-15-31(33,16-14-24)30(37)34-29(22-32)21-25-5-9-27(10-6-25)28-11-7-26(8-12-28)23-36-19-17-35(2)18-20-36/h5-12,24,29H,3-4,13-21,23,33H2,1-2H3,(H,34,37)
InChIKeyHSYJCDMYFPXQIC-UHFFFAOYSA-N
XLogP4.34
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
CID 123707798
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-3,3-difluorocyclobutane-1-carboxamide
CID 88924712
1-amino-N-[1-cyano-2-[4-[4-[fluoro-(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 77466514
1-amino-N-[(1S)-1-cyano-2-[4-[4-[[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 66547771
1-amino-N-[1-cyano-2-[4-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 123198119
1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 123667463
1-amino-N-[(1S)-1-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54770349
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
CID 163387763
1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 88924419
N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide
CID 170711310
1-amino-N-[(1S)-1-cyano-2-[4-[6-(cyclobutylmethyl)-2-oxo-1H-pyrimidin-5-yl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 123159204
[(2S)-2-[[(1S)-1-cyano-2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]ethyl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 67054975

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide (CID 77466536) is 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide is CCCC1CCC(N)(C(=O)NC(C#N)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide?
The InChIKey is HSYJCDMYFPXQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O/c1-3-4-24-13-15-31(33,16-14-24)30(37)34-29(22-32)21-25-5-9-27(10-6-25)28-11-7-26(8-12-28)23-36-19-17-35(2)18-20-36/h5-12,24,29H,3-4,13-21,23,33H2,1-2H3,(H,34,37).
What are the key properties of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide?
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide has a molecular weight of 501.72 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]-4-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 77466536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).