(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C22H35NO3 — CID 167121814

IUPAC(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccc1OCCCO
InChIInChI=1S/C22H35NO3/c1-16(2)19-10-9-17(3)15-20(19)22(25)23-12-11-18-7-4-5-8-21(18)26-14-6-13-24/h4-5,7-8,16-17,19-20,24H,6,9-15H2,1-3H3,(H,23,25)/t17-,19+,20-/m1/s1
InChIKeyTYKPWGIABKOXJA-YZGWKJHDSA-N
MW361.53 g/mol
LogP3.81
Rot. Bonds9

About (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 167121814) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID167121814
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccc1OCCCO
InChIInChI=1S/C22H35NO3/c1-16(2)19-10-9-17(3)15-20(19)22(25)23-12-11-18-7-4-5-8-21(18)26-14-6-13-24/h4-5,7-8,16-17,19-20,24H,6,9-15H2,1-3H3,(H,23,25)/t17-,19+,20-/m1/s1
InChIKeyTYKPWGIABKOXJA-YZGWKJHDSA-N
XLogP3.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[2-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenoxy]ethyl]azanium
CID 167121855
N-[2-(2-bromophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831515
trans-(1R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477186
methyl 2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 167121819
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate
CID 167121766
(1R,2S,5R)-N-[2-(3-hydroxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992196
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992202
methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 164537973
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
(1R,2S,5R)-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992203

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 167121814) is (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccc1OCCCO.
What is the InChIKey of (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is TYKPWGIABKOXJA-YZGWKJHDSA-N. The full InChI is InChI=1S/C22H35NO3/c1-16(2)19-10-9-17(3)15-20(19)22(25)23-12-11-18-7-4-5-8-21(18)26-14-6-13-24/h4-5,7-8,16-17,19-20,24H,6,9-15H2,1-3H3,(H,23,25)/t17-,19+,20-/m1/s1.
What are the key properties of (1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 3.81, 9 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-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 167121814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).