(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide

C17H24ClNO4 — CID 135097680

IUPAC(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(C)CCOc2cccc(Cl)c2)CC[C@@H]1O
InChIInChI=1S/C17H24ClNO4/c1-19(8-9-23-14-5-3-4-13(18)11-14)17(21)12-6-7-15(20)16(10-12)22-2/h3-5,11-12,15-16,20H,6-10H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyJEEQNMIUDRBFLS-UHOFOFEASA-N
MW341.84 g/mol
LogP2.35
Rot. Bonds6

About (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide

(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 135097680) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
PubChem CID135097680
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(C)CCOc2cccc(Cl)c2)CC[C@@H]1O
InChIInChI=1S/C17H24ClNO4/c1-19(8-9-23-14-5-3-4-13(18)11-14)17(21)12-6-7-15(20)16(10-12)22-2/h3-5,11-12,15-16,20H,6-10H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyJEEQNMIUDRBFLS-UHOFOFEASA-N
XLogP2.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 60938135
(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135089469
N-[3-(3-chlorophenoxy)propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119298309
N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpyrrolidine-3-carboxamide
CID 63716135
N-[2-(3-chlorophenoxy)ethyl]-N,3-dimethylpiperidine-2-carboxamide
CID 107067634
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[(1-methylpiperidin-2-yl)methyl]urea
CID 119071979
(1S,3R,4R)-3-amino-N-[3-(3-ethylphenoxy)propyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 163334370
(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135103388
N-[2-(3-chlorophenoxy)ethyl]-N-methylprop-2-enamide
CID 60953888
N-[2-[2-(3-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 18119826
N-[2-(3-chlorophenoxy)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 27446793
1-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylcyclopropane-1-carboxamide
CID 65464035

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide (CID 135097680) is (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)N(C)CCOc2cccc(Cl)c2)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is JEEQNMIUDRBFLS-UHOFOFEASA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-19(8-9-23-14-5-3-4-13(18)11-14)17(21)12-6-7-15(20)16(10-12)22-2/h3-5,11-12,15-16,20H,6-10H2,1-2H3/t12-,15+,16-/m1/s1.
What are the key properties of (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 341.84 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 135097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).