(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide

C18H27NO4 — CID 135114422

IUPAC(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(CCCNC(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)c1
InChIInChI=1S/C18H27NO4/c1-22-15-7-3-5-13(11-15)6-4-10-19-18(21)14-8-9-16(20)17(12-14)23-2/h3,5,7,11,14,16-17,20H,4,6,8-10,12H2,1-2H3,(H,19,21)/t14-,16+,17-/m1/s1
InChIKeyZJFLYLTUSPXDAA-HYVNUMGLSA-N
MW321.42 g/mol
LogP1.92
Rot. Bonds7

About (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide

(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide (PubChem CID 135114422) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
PubChem CID135114422
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(CCCNC(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)c1
InChIInChI=1S/C18H27NO4/c1-22-15-7-3-5-13(11-15)6-4-10-19-18(21)14-8-9-16(20)17(12-14)23-2/h3,5,7,11,14,16-17,20H,4,6,8-10,12H2,1-2H3,(H,19,21)/t14-,16+,17-/m1/s1
InChIKeyZJFLYLTUSPXDAA-HYVNUMGLSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 112529647
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100645726
N-[3-(3-methoxyphenyl)propyl]piperidine-2-carboxamide;hydrochloride
CID 119316858
2-N-butyl-1-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109131252
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
N-[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]ethyl]cyclohexanecarboxamide
CID 113055884
N-[3-(3-methoxyphenyl)propyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119316856
(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135091405
N-[2-[2-(3-methoxyphenyl)ethyl-methylsulfonylamino]ethyl]cyclopropanecarboxamide
CID 113067686

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide (CID 135114422) is (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide is COc1cccc(CCCNC(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)c1.
What is the InChIKey of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide?
The InChIKey is ZJFLYLTUSPXDAA-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-22-15-7-3-5-13(11-15)6-4-10-19-18(21)14-8-9-16(20)17(12-14)23-2/h3,5,7,11,14,16-17,20H,4,6,8-10,12H2,1-2H3,(H,19,21)/t14-,16+,17-/m1/s1.
What are the key properties of (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide?
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135114422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).