4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide

C18H25ClN2O2 — CID 11920009

IUPAC4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
SMILESC[C@H]1[C@@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)CCC[C@@H]1C
InChIInChI=1S/C18H25ClN2O2/c1-12-4-3-5-16(13(12)2)21-17(22)10-11-20-18(23)14-6-8-15(19)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,13+,16-/m0/s1
InChIKeyXYQTYQCGGJQAHY-ZENOOKHLSA-N
MW336.86 g/mol
LogP3.40
Rot. Bonds5

About 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide

4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide (PubChem CID 11920009) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
PubChem CID11920009
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
SMILESC[C@H]1[C@@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)CCC[C@@H]1C
InChIInChI=1S/C18H25ClN2O2/c1-12-4-3-5-16(13(12)2)21-17(22)10-11-20-18(23)14-6-8-15(19)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,13+,16-/m0/s1
InChIKeyXYQTYQCGGJQAHY-ZENOOKHLSA-N
XLogP3.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 7999635
4-(4-chlorophenyl)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 11920520
2-chloro-N-[3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 11920005
4-chloro-N-[3-(cyclopentylamino)-3-oxopropyl]benzamide
CID 9215115
4-tert-butyl-N-[3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 6938267
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526
N-[3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 39948332
3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 5215656
5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 98612302
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide (CID 11920009) is 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide is C[C@H]1[C@@H](NC(=O)CCNC(=O)c2ccc(Cl)cc2)CCC[C@@H]1C.
What is the InChIKey of 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide?
The InChIKey is XYQTYQCGGJQAHY-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-12-4-3-5-16(13(12)2)21-17(22)10-11-20-18(23)14-6-8-15(19)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)/t12-,13+,16-/m0/s1.
What are the key properties of 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide?
4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide has a molecular weight of 336.86 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 11920009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).