(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide

C29H30N4O — CID 108840553

IUPAC(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N4O/c30-20-26(21-31-27-16-18-33(19-17-27)22-23-10-4-1-5-11-23)29(34)32-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21,27-28,31H,16-19,22H2,(H,32,34)/b26-21-
InChIKeyYFHIQJYNNJFQMO-QLYXXIJNSA-N
MW450.59 g/mol
LogP4.55
Rot. Bonds8

About (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide

(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide (PubChem CID 108840553) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
PubChem CID108840553
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N4O/c30-20-26(21-31-27-16-18-33(19-17-27)22-23-10-4-1-5-11-23)29(34)32-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21,27-28,31H,16-19,22H2,(H,32,34)/b26-21-
InChIKeyYFHIQJYNNJFQMO-QLYXXIJNSA-N
XLogP4.55
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827542
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825678
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843486
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855035
ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
CID 45353226
butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856154
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840126
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108840370

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide (CID 108840553) is (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide is N#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide?
The InChIKey is YFHIQJYNNJFQMO-QLYXXIJNSA-N. The full InChI is InChI=1S/C29H30N4O/c30-20-26(21-31-27-16-18-33(19-17-27)22-23-10-4-1-5-11-23)29(34)32-28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21,27-28,31H,16-19,22H2,(H,32,34)/b26-21-.
What are the key properties of (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide?
(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide has a molecular weight of 450.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108840553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).