2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide

C18H22BrN3O2 — CID 87849379

IUPAC2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccccc1Br)C1CCCCC1
InChIInChI=1S/C18H22BrN3O2/c19-16-9-5-4-8-14(16)17(23)22-12-15(18(24)21-11-10-20)13-6-2-1-3-7-13/h4-5,8-9,13,15H,1-3,6-7,11-12H2,(H,21,24)(H,22,23)
InChIKeyGHIPFNSUDYYHJL-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.02
Rot. Bonds6

About 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide

2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide (PubChem CID 87849379) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide
PubChem CID87849379
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccccc1Br)C1CCCCC1
InChIInChI=1S/C18H22BrN3O2/c19-16-9-5-4-8-14(16)17(23)22-12-15(18(24)21-11-10-20)13-6-2-1-3-7-13/h4-5,8-9,13,15H,1-3,6-7,11-12H2,(H,21,24)(H,22,23)
InChIKeyGHIPFNSUDYYHJL-UHFFFAOYSA-N
XLogP3.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid
CID 57318228
tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate
CID 87850962
2-bromo-N-[cyano(cyclohexyl)methyl]benzamide
CID 61124389
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
2-bromo-N-[(S)-cyclopentyl(phenyl)methyl]benzamide
CID 985964
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
2-amino-N-(2-cyclohexyl-2-hydroxyethyl)benzamide
CID 119944694
N-[2-[acetyl(cyclohexyl)amino]ethyl]-2-bromobenzamide
CID 113052919
N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
CID 87994306

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide (CID 87849379) is 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide is N#CCNC(=O)C(CNC(=O)c1ccccc1Br)C1CCCCC1.
What is the InChIKey of 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide?
The InChIKey is GHIPFNSUDYYHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c19-16-9-5-4-8-14(16)17(23)22-12-15(18(24)21-11-10-20)13-6-2-1-3-7-13/h4-5,8-9,13,15H,1-3,6-7,11-12H2,(H,21,24)(H,22,23).
What are the key properties of 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide?
2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide has a molecular weight of 392.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide is sourced from PubChem (CID 87849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).