3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide

C19H25N3O2 — CID 133458221

IUPAC3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(C#N)cc1NC1CCCC(C(=O)NC(C)C)C1
InChIInChI=1S/C19H25N3O2/c1-12(2)21-19(24)15-5-4-6-16(10-15)22-18-9-14(11-20)7-8-17(18)13(3)23/h7-9,12,15-16,22H,4-6,10H2,1-3H3,(H,21,24)
InChIKeyPPYBGKVLHDKCFF-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.26
Rot. Bonds5

About 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide

3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 133458221) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID133458221
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(=O)c1ccc(C#N)cc1NC1CCCC(C(=O)NC(C)C)C1
InChIInChI=1S/C19H25N3O2/c1-12(2)21-19(24)15-5-4-6-16(10-15)22-18-9-14(11-20)7-8-17(18)13(3)23/h7-9,12,15-16,22H,4-6,10H2,1-3H3,(H,21,24)
InChIKeyPPYBGKVLHDKCFF-UHFFFAOYSA-N
XLogP3.26
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
CID 133466358
4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 133466162
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736
4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 133456130
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
3-(4-cyanoanilino)-N-cyclopropylcyclohexane-1-carboxamide
CID 154748751
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
CID 133458319
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 95770562
4-acetyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
CID 133456756

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide (CID 133458221) is 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide is CC(=O)c1ccc(C#N)cc1NC1CCCC(C(=O)NC(C)C)C1.
What is the InChIKey of 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is PPYBGKVLHDKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12(2)21-19(24)15-5-4-6-16(10-15)22-18-9-14(11-20)7-8-17(18)13(3)23/h7-9,12,15-16,22H,4-6,10H2,1-3H3,(H,21,24).
What are the key properties of 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide?
3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 133458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).