5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide

C17H20ClN3O3 — CID 87983811

IUPAC5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIInChI=1S/C17H20ClN3O3/c1-24-15-7-6-11(18)10-13(15)17(23)21-14-5-3-2-4-12(14)16(22)20-9-8-19/h6-7,10,12,14H,2-5,9H2,1H3,(H,20,22)(H,21,23)/t12-,14-/m1/s1
InChIKeyBYAHDLQWNHORBO-TZMCWYRMSA-N
MW349.82 g/mol
LogP2.28
Rot. Bonds5

About 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide

5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide (PubChem CID 87983811) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
PubChem CID87983811
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIInChI=1S/C17H20ClN3O3/c1-24-15-7-6-11(18)10-13(15)17(23)21-14-5-3-2-4-12(14)16(22)20-9-8-19/h6-7,10,12,14H,2-5,9H2,1H3,(H,20,22)(H,21,23)/t12-,14-/m1/s1
InChIKeyBYAHDLQWNHORBO-TZMCWYRMSA-N
XLogP2.28
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.28
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

5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxybenzamide
CID 94413829
5-chloro-2-methoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 25497376
2,6-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-4-methoxybenzamide
CID 18417047
2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide
CID 18417005
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010
2-[(4-chloro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813698
5-chloro-N-(cyclohexylmethyl)-2-methoxybenzamide
CID 2666780
N-(2-aminocyclopropyl)-5-chloro-2-methoxybenzamide
CID 43593837
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
N-(azetidin-3-yl)-5-chloro-2-methoxybenzamide
CID 66186533
5-chloro-N-(2-cyclopentyl-2-hydroxyethyl)-2-methoxybenzamide
CID 111425951
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-5-carboxamide
CID 20740205

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide (CID 87983811) is 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N[C@@H]1CCCC[C@H]1C(=O)NCC#N.
What is the InChIKey of 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide?
The InChIKey is BYAHDLQWNHORBO-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-24-15-7-6-11(18)10-13(15)17(23)21-14-5-3-2-4-12(14)16(22)20-9-8-19/h6-7,10,12,14H,2-5,9H2,1H3,(H,20,22)(H,21,23)/t12-,14-/m1/s1.
What are the key properties of 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide?
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide has a molecular weight of 349.82 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide is sourced from PubChem (CID 87983811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).