N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide

C20H26N4O2 — CID 108830115

IUPACN-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NC(=O)C1CCNCC1
InChIInChI=1S/C20H26N4O2/c1-15(2)24(14-16-6-4-3-5-7-16)20(26)18(12-21)13-23-19(25)17-8-10-22-11-9-17/h3-7,13,15,17,22H,8-11,14H2,1-2H3,(H,23,25)/b18-13-
InChIKeyXFNTZVUAALGUBO-AQTBWJFISA-N
MW354.45 g/mol
LogP1.95
Rot. Bonds6

About N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide

N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide (PubChem CID 108830115) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
PubChem CID108830115
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NC(=O)C1CCNCC1
InChIInChI=1S/C20H26N4O2/c1-15(2)24(14-16-6-4-3-5-7-16)20(26)18(12-21)13-23-19(25)17-8-10-22-11-9-17/h3-7,13,15,17,22H,8-11,14H2,1-2H3,(H,23,25)/b18-13-
InChIKeyXFNTZVUAALGUBO-AQTBWJFISA-N
XLogP1.95
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.95
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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Launch Full Analysis

Related Compounds

(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide
CID 108830019
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108830114
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide (CID 108830115) is N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NC(=O)C1CCNCC1.
What is the InChIKey of N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The InChIKey is XFNTZVUAALGUBO-AQTBWJFISA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(2)24(14-16-6-4-3-5-7-16)20(26)18(12-21)13-23-19(25)17-8-10-22-11-9-17/h3-7,13,15,17,22H,8-11,14H2,1-2H3,(H,23,25)/b18-13-.
What are the key properties of N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 108830115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).