(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C20H31NO3 — CID 59992202

IUPAC(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1cc(CCNC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O
InChIInChI=1S/C20H31NO3/c1-13(2)16-7-5-14(3)11-17(16)20(23)21-10-9-15-6-8-18(22)19(12-15)24-4/h6,8,12-14,16-17,22H,5,7,9-11H2,1-4H3,(H,21,23)/t14-,16+,17-/m1/s1
InChIKeyRZLOGQRSZRHLIP-HYVNUMGLSA-N
MW333.47 g/mol
LogP3.77
Rot. Bonds6

About (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 59992202) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID59992202
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1cc(CCNC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O
InChIInChI=1S/C20H31NO3/c1-13(2)16-7-5-14(3)11-17(16)20(23)21-10-9-15-6-8-18(22)19(12-15)24-4/h6,8,12-14,16-17,22H,5,7,9-11H2,1-4H3,(H,21,23)/t14-,16+,17-/m1/s1
InChIKeyRZLOGQRSZRHLIP-HYVNUMGLSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5R)-N-[2-(3-hydroxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992196
methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 164537973
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
CID 46887832
N-(3-hydroxy-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 50906370
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109138571
trans-(1R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477186
2-[2-(3-methoxy-4-methylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185445
(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 167121814
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
(1R,2S,5R)-5-methyl-2-propan-2-yl-N-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide
CID 59860935

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 59992202) is (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is COc1cc(CCNC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O.
What is the InChIKey of (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is RZLOGQRSZRHLIP-HYVNUMGLSA-N. The full InChI is InChI=1S/C20H31NO3/c1-13(2)16-7-5-14(3)11-17(16)20(23)21-10-9-15-6-8-18(22)19(12-15)24-4/h6,8,12-14,16-17,22H,5,7,9-11H2,1-4H3,(H,21,23)/t14-,16+,17-/m1/s1.
What are the key properties of (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 333.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 59992202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).