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

C21H33NO5 — CID 164537988

IUPAC(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1cc(CCNC(=O)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)cc(OC)c1O
InChIInChI=1S/C21H33NO5/c1-13(2)16-7-6-14(3)12-21(16,25)20(24)22-9-8-15-10-17(26-4)19(23)18(11-15)27-5/h10-11,13-14,16,23,25H,6-9,12H2,1-5H3,(H,22,24)/t14-,16+,21+/m1/s1
InChIKeyTZQNEKIQKGFQEE-ZJTDPSCFSA-N
MW379.50 g/mol
LogP2.89
Rot. Bonds7

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

(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 164537988) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID164537988
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1cc(CCNC(=O)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)cc(OC)c1O
InChIInChI=1S/C21H33NO5/c1-13(2)16-7-6-14(3)12-21(16,25)20(24)22-9-8-15-10-17(26-4)19(23)18(11-15)27-5/h10-11,13-14,16,23,25H,6-9,12H2,1-5H3,(H,22,24)/t14-,16+,21+/m1/s1
InChIKeyTZQNEKIQKGFQEE-ZJTDPSCFSA-N
XLogP2.89
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805
2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 174225856
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate
CID 172775892
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992202
(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491892
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432804
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-amino-N-[2-(2-methoxyphenyl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 103808128

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 164537988) is (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is COc1cc(CCNC(=O)[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)cc(OC)c1O.
What is the InChIKey of (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is TZQNEKIQKGFQEE-ZJTDPSCFSA-N. The full InChI is InChI=1S/C21H33NO5/c1-13(2)16-7-6-14(3)12-21(16,25)20(24)22-9-8-15-10-17(26-4)19(23)18(11-15)27-5/h10-11,13-14,16,23,25H,6-9,12H2,1-5H3,(H,22,24)/t14-,16+,21+/m1/s1.
What are the key properties of (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 164537988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).