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

C19H29NO4 — CID 135089469

IUPAC(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(C)CCOc2ccc(C)cc2C)CC[C@@H]1O
InChIInChI=1S/C19H29NO4/c1-13-5-8-17(14(2)11-13)24-10-9-20(3)19(22)15-6-7-16(21)18(12-15)23-4/h5,8,11,15-16,18,21H,6-7,9-10,12H2,1-4H3/t15-,16+,18-/m1/s1
InChIKeyQAOBYFROPKLXDE-SOLBZPMBSA-N
MW335.44 g/mol
LogP2.32
Rot. Bonds6

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

(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 135089469) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
PubChem CID135089469
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(C)CCOc2ccc(C)cc2C)CC[C@@H]1O
InChIInChI=1S/C19H29NO4/c1-13-5-8-17(14(2)11-13)24-10-9-20(3)19(22)15-6-7-16(21)18(12-15)23-4/h5,8,11,15-16,18,21H,6-7,9-10,12H2,1-4H3/t15-,16+,18-/m1/s1
InChIKeyQAOBYFROPKLXDE-SOLBZPMBSA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 155940397
(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135097680
(2S,4S)-N,2-dimethyl-N-[2-(2-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 120618998
(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135103388
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
CID 97149015
cis-(1S,3R)-3-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 97123264
(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135096654
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 125440253
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 122562465
N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119294048

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide (CID 135089469) is (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)N(C)CCOc2ccc(C)cc2C)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is QAOBYFROPKLXDE-SOLBZPMBSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13-5-8-17(14(2)11-13)24-10-9-20(3)19(22)15-6-7-16(21)18(12-15)23-4/h5,8,11,15-16,18,21H,6-7,9-10,12H2,1-4H3/t15-,16+,18-/m1/s1.
What are the key properties of (1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 335.44 g/mol, XLogP of 2.32, 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-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 135089469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).