4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide

C17H20BrN3O2 — CID 99167829

IUPAC4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide
SMILESN#CC1(NC(=O)CCNC(=O)c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C17H20BrN3O2/c18-14-6-4-13(5-7-14)16(23)20-11-8-15(22)21-17(12-19)9-2-1-3-10-17/h4-7H,1-3,8-11H2,(H,20,23)(H,21,22)
InChIKeyIPPWKRRNXMQICP-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.91
Rot. Bonds5

About 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide (PubChem CID 99167829) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide
PubChem CID99167829
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide
SMILESN#CC1(NC(=O)CCNC(=O)c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C17H20BrN3O2/c18-14-6-4-13(5-7-14)16(23)20-11-8-15(22)21-17(12-19)9-2-1-3-10-17/h4-7H,1-3,8-11H2,(H,20,23)(H,21,22)
InChIKeyIPPWKRRNXMQICP-UHFFFAOYSA-N
XLogP2.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanocyclohexyl)-4-hydroxybenzamide
CID 60717123
4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
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CID 55532584
N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 60660161
4-bromo-N-[3-(2-cyclohexylethylamino)-3-oxopropyl]benzamide
CID 46400985
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878271
4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
CID 82287344
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
N-(1-cyanocyclohexyl)-3-oxo-3-phenylpropanamide
CID 110473191
4-bromo-N-[3-oxo-3-[2-(2-phenylacetyl)hydrazinyl]propyl]benzamide
CID 24637598
4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
6-(4-bromophenoxy)-N-(1-cyanocyclopentyl)pyridine-3-carboxamide
CID 87017609

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide (CID 99167829) is 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide is N#CC1(NC(=O)CCNC(=O)c2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide?
The InChIKey is IPPWKRRNXMQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c18-14-6-4-13(5-7-14)16(23)20-11-8-15(22)21-17(12-19)9-2-1-3-10-17/h4-7H,1-3,8-11H2,(H,20,23)(H,21,22).
What are the key properties of 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide has a molecular weight of 378.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(1-cyanocyclohexyl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 99167829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).