but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine

C21H27N3O4 — CID 70414111

IUPACbut-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
SMILESO=C(O)C=CC(=O)O.c1ccc(CCN2CCC(Nn3cccc3)CC2)cc1
InChIInChI=1S/C17H23N3.C4H4O4/c1-2-6-16(7-3-1)8-13-19-14-9-17(10-15-19)18-20-11-4-5-12-20;5-3(6)1-2-4(7)8/h1-7,11-12,17-18H,8-10,13-15H2;1-2H,(H,5,6)(H,7,8)
InChIKeyWMTSNCMUSVZFTL-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.45
Rot. Bonds7

About but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine

but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine (PubChem CID 70414111) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
PubChem CID70414111
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namebut-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
SMILESO=C(O)C=CC(=O)O.c1ccc(CCN2CCC(Nn3cccc3)CC2)cc1
InChIInChI=1S/C17H23N3.C4H4O4/c1-2-6-16(7-3-1)8-13-19-14-9-17(10-15-19)18-20-11-4-5-12-20;5-3(6)1-2-4(7)8/h1-7,11-12,17-18H,8-10,13-15H2;1-2H,(H,5,6)(H,7,8)
InChIKeyWMTSNCMUSVZFTL-UHFFFAOYSA-N
XLogP2.45
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 13306762
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
2-[[1-(2-phenylethyl)piperidin-4-yl]amino]propanoic acid
CID 61499758
N-ethenyl-1-(2-phenylethyl)piperidin-4-amine
CID 166738231
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
N,1-bis(2-phenylethyl)piperidin-4-amine
CID 24785666
oxalic acid;N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 118877840
oxalic acid;bis(N-[1-(2-phenylethyl)piperidin-4-yl]propanamide)
CID 146470915
(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 158094757
N,N-dimethyl-2-[[1-(2-phenylethyl)piperidin-4-yl]amino]acetamide
CID 60796882
1-[[1-(2-phenylethyl)piperidin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 122556302
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine?
The IUPAC name of but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine (CID 70414111) is but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine.
What is the SMILES notation for but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine?
The canonical SMILES for but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine is O=C(O)C=CC(=O)O.c1ccc(CCN2CCC(Nn3cccc3)CC2)cc1.
What is the InChIKey of but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine?
The InChIKey is WMTSNCMUSVZFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3.C4H4O4/c1-2-6-16(7-3-1)8-13-19-14-9-17(10-15-19)18-20-11-4-5-12-20;5-3(6)1-2-4(7)8/h1-7,11-12,17-18H,8-10,13-15H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine?
but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine has a molecular weight of 385.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine is sourced from PubChem (CID 70414111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).