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

C20H26N4O2 — CID 108830114

IUPAC1-[(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\N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H26N4O2/c1-15(2)24(13-16-6-4-3-5-7-16)20(26)18(12-21)14-23-10-8-17(9-11-23)19(22)25/h3-7,14-15,17H,8-11,13H2,1-2H3,(H2,22,25)/b18-14-
InChIKeyLGSYMWQBALOKTE-JXAWBTAJSA-N
MW354.45 g/mol
LogP2.03
Rot. Bonds6

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

1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide (PubChem CID 108830114) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
PubChem CID108830114
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(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\N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H26N4O2/c1-15(2)24(13-16-6-4-3-5-7-16)20(26)18(12-21)14-23-10-8-17(9-11-23)19(22)25/h3-7,14-15,17H,8-11,13H2,1-2H3,(H2,22,25)/b18-14-
InChIKeyLGSYMWQBALOKTE-JXAWBTAJSA-N
XLogP2.03
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829998
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138
N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108830115
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051
(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)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide (CID 108830114) is 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(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\N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The InChIKey is LGSYMWQBALOKTE-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(2)24(13-16-6-4-3-5-7-16)20(26)18(12-21)14-23-10-8-17(9-11-23)19(22)25/h3-7,14-15,17H,8-11,13H2,1-2H3,(H2,22,25)/b18-14-.
What are the key properties of 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
1-[(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 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 108830114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).