trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide

C17H24ClNO3 — CID 91759896

IUPACtrans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c18-15-7-5-13(6-8-15)12-19(9-2-10-20)17(22)14-3-1-4-16(21)11-14/h5-8,14,16,20-21H,1-4,9-12H2/t14-,16-/m0/s1
InChIKeyFRGYRCYGWGPKOH-HOCLYGCPSA-N
MW325.84 g/mol
LogP2.60
Rot. Bonds6

About trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide

trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide (PubChem CID 91759896) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
PubChem CID91759896
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametrans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c18-15-7-5-13(6-8-15)12-19(9-2-10-20)17(22)14-3-1-4-16(21)11-14/h5-8,14,16,20-21H,1-4,9-12H2/t14-,16-/m0/s1
InChIKeyFRGYRCYGWGPKOH-HOCLYGCPSA-N
XLogP2.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
CID 133130182
trans-(1S,3S)-N-[2-(4-chlorophenyl)ethyl]-3-hydroxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 91777723
(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 97196678
N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 72881657
cis-(1S,3R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 91774938
1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 131949171
cis-(1S,3R)-3-hydroxy-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 91773233
N-benzyl-N-(2-hydroxyethyl)-3-methylcyclohexane-1-carboxamide
CID 111477096
2-(4-chlorophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)acetamide
CID 102866603
(2R)-N-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 68863876
N-[(4-chlorophenyl)methyl]-N-pentylpyrrolidine-3-carboxamide
CID 119688890
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide (CID 91759896) is trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide is O=C([C@H]1CCC[C@H](O)C1)N(CCCO)Cc1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide?
The InChIKey is FRGYRCYGWGPKOH-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H24ClNO3/c18-15-7-5-13(6-8-15)12-19(9-2-10-20)17(22)14-3-1-4-16(21)11-14/h5-8,14,16,20-21H,1-4,9-12H2/t14-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide?
trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide has a molecular weight of 325.84 g/mol, XLogP of 2.60, 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-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 91759896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).