N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide

C20H25N3O2 — CID 87850233

IUPACN-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
SMILESCC=C1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)N(C)C#N)CC1
InChIInChI=1S/C20H25N3O2/c1-3-15-9-11-16(12-10-15)13-18(20(25)23(2)14-21)22-19(24)17-7-5-4-6-8-17/h3-8,16,18H,9-13H2,1-2H3,(H,22,24)/b15-3-/t16?,18-/m0/s1
InChIKeyNWSVYXGUKODPBB-BCRXUMASSA-N
MW339.44 g/mol
LogP3.25
Rot. Bonds5

About N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide (PubChem CID 87850233) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
PubChem CID87850233
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
SMILESCC=C1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)N(C)C#N)CC1
InChIInChI=1S/C20H25N3O2/c1-3-15-9-11-16(12-10-15)13-18(20(25)23(2)14-21)22-19(24)17-7-5-4-6-8-17/h3-8,16,18H,9-13H2,1-2H3,(H,22,24)/b15-3-/t16?,18-/m0/s1
InChIKeyNWSVYXGUKODPBB-BCRXUMASSA-N
XLogP3.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87849413
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 91596654
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 87849613
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 91428295
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 91198202
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[cyano(cyclopropyl)methyl]benzamide
CID 54594318

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide (CID 87850233) is N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide is CC=C1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)N(C)C#N)CC1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is NWSVYXGUKODPBB-BCRXUMASSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-15-9-11-16(12-10-15)13-18(20(25)23(2)14-21)22-19(24)17-7-5-4-6-8-17/h3-8,16,18H,9-13H2,1-2H3,(H,22,24)/b15-3-/t16?,18-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 339.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87850233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).