trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide

C16H22ClNO3 — CID 91774896

IUPACtrans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCCOCc1ccc(Cl)cc1)[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C16H22ClNO3/c17-14-6-4-12(5-7-14)11-21-9-8-18-16(20)13-2-1-3-15(19)10-13/h4-7,13,15,19H,1-3,8-11H2,(H,18,20)/t13-,15-/m0/s1
InChIKeyQXCIXDSIXFTONL-ZFWWWQNUSA-N
MW311.81 g/mol
LogP2.52
Rot. Bonds6

About trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide

trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91774896) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91774896
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametrans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCCOCc1ccc(Cl)cc1)[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C16H22ClNO3/c17-14-6-4-12(5-7-14)11-21-9-8-18-16(20)13-2-1-3-15(19)10-13/h4-7,13,15,19H,1-3,8-11H2,(H,18,20)/t13-,15-/m0/s1
InChIKeyQXCIXDSIXFTONL-ZFWWWQNUSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.52
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

N-[2-[(4-chlorophenyl)methoxy]ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 72871524
N-[2-(4-chlorophenyl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 112529064
N-[3-(4-chlorophenyl)propyl]cyclopentanecarboxamide
CID 100733512
(4-chlorophenyl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 8662028
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
1-[(4-chlorophenyl)methyl]-3-[(1S,3R)-3-hydroxycyclohexyl]urea
CID 95983968
N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-methylcyclohexan-1-amine
CID 65130563
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396
cis-(1R,3S)-3-amino-N-[3-(4-chlorophenyl)sulfanylpropyl]cyclohexane-1-carboxamide
CID 77090309
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclobutanecarboxamide
CID 110790515

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide (CID 91774896) is trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide is O=C(NCCOCc1ccc(Cl)cc1)[C@H]1CCC[C@H](O)C1.
What is the InChIKey of trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is QXCIXDSIXFTONL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-14-6-4-12(5-7-14)11-21-9-8-18-16(20)13-2-1-3-15(19)10-13/h4-7,13,15,19H,1-3,8-11H2,(H,18,20)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide?
trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[2-[(4-chlorophenyl)methoxy]ethyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91774896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).