3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide

C17H24ClNO3 — CID 7887810

IUPAC3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc(Cl)c1OC
InChIInChI=1S/C17H24ClNO3/c1-10-6-5-7-14(11(10)2)19-17(20)12-8-13(18)16(22-4)15(9-12)21-3/h8-11,14H,5-7H2,1-4H3,(H,19,20)/t10-,11-,14-/m0/s1
InChIKeyABHPPNDWQNKAKC-MJVIPROJSA-N
MW325.84 g/mol
LogP3.91
Rot. Bonds4

About 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide

3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide (PubChem CID 7887810) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide
PubChem CID7887810
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc(Cl)c1OC
InChIInChI=1S/C17H24ClNO3/c1-10-6-5-7-14(11(10)2)19-17(20)12-8-13(18)16(22-4)15(9-12)21-3/h8-11,14H,5-7H2,1-4H3,(H,19,20)/t10-,11-,14-/m0/s1
InChIKeyABHPPNDWQNKAKC-MJVIPROJSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796
3,5-dichloro-N-[2-(hydroxymethyl)cyclopentyl]-4-methoxybenzamide
CID 103751365
N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
3-chloro-N-(2,3-dimethylcyclohexyl)-4-iodobenzamide
CID 103221060
1-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945870
4-(difluoromethoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methoxybenzamide
CID 11919951
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
3-chloro-4-ethoxy-5-methoxy-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120558006
3-chloro-4,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2671208
4-butoxy-3-chloro-5-methoxy-N-(2-methylpiperidin-3-yl)benzamide
CID 120577293
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681472
N-[[4-[(2,3-dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23769204

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide?
The IUPAC name of 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide (CID 7887810) is 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide?
The canonical SMILES for 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide is COc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc(Cl)c1OC.
What is the InChIKey of 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide?
The InChIKey is ABHPPNDWQNKAKC-MJVIPROJSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-10-6-5-7-14(11(10)2)19-17(20)12-8-13(18)16(22-4)15(9-12)21-3/h8-11,14H,5-7H2,1-4H3,(H,19,20)/t10-,11-,14-/m0/s1.
What are the key properties of 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide?
3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide has a molecular weight of 325.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4,5-dimethoxybenzamide is sourced from PubChem (CID 7887810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).