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

C18H26ClNO4 — CID 135103388

IUPAC(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCCN(CCOc1ccccc1Cl)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1
InChIInChI=1S/C18H26ClNO4/c1-3-20(10-11-24-16-7-5-4-6-14(16)19)18(22)13-8-9-15(21)17(12-13)23-2/h4-7,13,15,17,21H,3,8-12H2,1-2H3/t13-,15+,17-/m1/s1
InChIKeyDYMBNCUJBXBRCI-UKPHBRMFSA-N
MW355.86 g/mol
LogP2.74
Rot. Bonds7

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

(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide (PubChem CID 135103388) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide
PubChem CID135103388
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCCN(CCOc1ccccc1Cl)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1
InChIInChI=1S/C18H26ClNO4/c1-3-20(10-11-24-16-7-5-4-6-14(16)19)18(22)13-8-9-15(21)17(12-13)23-2/h4-7,13,15,17,21H,3,8-12H2,1-2H3/t13-,15+,17-/m1/s1
InChIKeyDYMBNCUJBXBRCI-UKPHBRMFSA-N
XLogP2.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135097680
(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135089469
(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide
CID 154818980
cis-(1R,3S)-3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-ethylcyclopentane-1-carboxamide
CID 133112044
(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135096654
3-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119695438
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
1-[2-[2-[cyclopropyl(ethyl)amino]ethoxy]phenyl]ethanone
CID 43426605
2-[2-(2-chlorophenoxy)ethyl-propylamino]acetic acid
CID 54899208
4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
CID 114451029
cis-(1R,3S)-3-[(2-chlorophenyl)methyl-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 74244474
2-[2-(2-chlorophenoxy)ethyl-cyclopentylamino]ethanol
CID 62014085

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide (CID 135103388) is (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide is CCN(CCOc1ccccc1Cl)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1.
What is the InChIKey of (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The InChIKey is DYMBNCUJBXBRCI-UKPHBRMFSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-3-20(10-11-24-16-7-5-4-6-14(16)19)18(22)13-8-9-15(21)17(12-13)23-2/h4-7,13,15,17,21H,3,8-12H2,1-2H3/t13-,15+,17-/m1/s1.
What are the key properties of (1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide has a molecular weight of 355.86 g/mol, XLogP of 2.74, 7 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-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 135103388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).