2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide

C28H34N4O2 — CID 4617152

IUPAC2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCC1CCCCC1NC(=O)C(C#N)=Cc1cccc(C=C(C#N)C(=O)NC2CCCCC2C)c1
InChIInChI=1S/C28H34N4O2/c1-19-8-3-5-12-25(19)31-27(33)23(17-29)15-21-10-7-11-22(14-21)16-24(18-30)28(34)32-26-13-6-4-9-20(26)2/h7,10-11,14-16,19-20,25-26H,3-6,8-9,12-13H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyYEXSDQJWSVTYMB-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.89
Rot. Bonds6

About 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide

2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 4617152) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
PubChem CID4617152
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCC1CCCCC1NC(=O)C(C#N)=Cc1cccc(C=C(C#N)C(=O)NC2CCCCC2C)c1
InChIInChI=1S/C28H34N4O2/c1-19-8-3-5-12-25(19)31-27(33)23(17-29)15-21-10-7-11-22(14-21)16-24(18-30)28(34)32-26-13-6-4-9-20(26)2/h7,10-11,14-16,19-20,25-26H,3-6,8-9,12-13H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyYEXSDQJWSVTYMB-UHFFFAOYSA-N
XLogP4.89
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.89
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

2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
CID 3485460
(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7689722
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide (CID 4617152) is 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide is CC1CCCCC1NC(=O)C(C#N)=Cc1cccc(C=C(C#N)C(=O)NC2CCCCC2C)c1.
What is the InChIKey of 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The InChIKey is YEXSDQJWSVTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19-8-3-5-12-25(19)31-27(33)23(17-29)15-21-10-7-11-22(14-21)16-24(18-30)28(34)32-26-13-6-4-9-20(26)2/h7,10-11,14-16,19-20,25-26H,3-6,8-9,12-13H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 458.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 4617152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).