N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide

C19H24N4O3 — CID 23383113

IUPACN-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
SMILESCC(=O)N1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1
InChIInChI=1S/C19H24N4O3/c1-14(24)23-11-7-15(8-12-23)13-17(19(26)21-10-9-20)22-18(25)16-5-3-2-4-6-16/h2-6,15,17H,7-8,10-13H2,1H3,(H,21,26)(H,22,25)/t17-/m0/s1
InChIKeyHIFXVIVEUUKZPT-KRWDZBQOSA-N
MW356.43 g/mol
LogP1.07
Rot. Bonds6

About N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide

N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 23383113) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
PubChem CID23383113
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
SMILESCC(=O)N1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1
InChIInChI=1S/C19H24N4O3/c1-14(24)23-11-7-15(8-12-23)13-17(19(26)21-10-9-20)22-18(25)16-5-3-2-4-6-16/h2-6,15,17H,7-8,10-13H2,1H3,(H,21,26)(H,22,25)/t17-/m0/s1
InChIKeyHIFXVIVEUUKZPT-KRWDZBQOSA-N
XLogP1.07
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 87849613
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708
N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
CID 87850233
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
CID 18421801
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
N-[(2S)-1-[[4-(2-cyanophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
CID 11951930
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide (CID 23383113) is N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide is CC(=O)N1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1.
What is the InChIKey of N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is HIFXVIVEUUKZPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-14(24)23-11-7-15(8-12-23)13-17(19(26)21-10-9-20)22-18(25)16-5-3-2-4-6-16/h2-6,15,17H,7-8,10-13H2,1H3,(H,21,26)(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 356.43 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 23383113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).