3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide

C16H22ClNO3 — CID 95875729

IUPAC3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-3-21-15-9-8-11(10-12(15)17)16(20)18(2)13-6-4-5-7-14(13)19/h8-10,13-14,19H,3-7H2,1-2H3/t13-,14-/m0/s1
InChIKeySUBCAKPAXMTXBD-KBPBESRZSA-N
MW311.81 g/mol
LogP3.11
Rot. Bonds4

About 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide

3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide (PubChem CID 95875729) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide
PubChem CID95875729
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-3-21-15-9-8-11(10-12(15)17)16(20)18(2)13-6-4-5-7-14(13)19/h8-10,13-14,19H,3-7H2,1-2H3/t13-,14-/m0/s1
InChIKeySUBCAKPAXMTXBD-KBPBESRZSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-ethoxy-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102631172
N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethoxy-N-methylbenzamide
CID 27261505
3-amino-4-chloro-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102631175
N-(2-hydroxycyclohexyl)-4-methoxy-N,3-dimethylbenzamide
CID 56922697
N-[(1R,2S)-2-hydroxycyclohexyl]-4-methoxy-N,3-dimethylbenzamide
CID 95877860
3-ethoxy-N-[(1R,2R)-2-hydroxycyclopentyl]-N-methyl-4-(pyridin-3-ylmethoxy)benzamide
CID 126798729
2-chloro-N-(2-hydroxycyclohexyl)-N-methylpyridine-4-carboxamide
CID 102631830
3-chloro-N-(cyclohexylmethyl)-4-ethoxybenzamide
CID 100566051
3,4-difluoro-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102635266
4-[(2-chlorophenyl)methoxy]-N-[(1S,2R)-2-hydroxycyclohexyl]-N-methylbenzamide
CID 95706547
4-[(2-chlorophenyl)methoxy]-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 56922471
3-(2-chlorophenoxy)-N-(2-hydroxycyclohexyl)-N-methylpropanamide
CID 102635543

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide (CID 95875729) is 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide is CCOc1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide?
The InChIKey is SUBCAKPAXMTXBD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-3-21-15-9-8-11(10-12(15)17)16(20)18(2)13-6-4-5-7-14(13)19/h8-10,13-14,19H,3-7H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide?
3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide has a molecular weight of 311.81 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 95875729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).