3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 154832958

IUPAC3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(O)cc1)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-17(10-11-5-7-14(18)8-6-11)15(19)12-3-2-4-13(9-12)16(20)21/h5-8,12-13,18H,2-4,9-10H2,1H3,(H,20,21)
InChIKeyKULDEWNPBHJVQS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.24
Rot. Bonds4

About 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 154832958) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID154832958
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(O)cc1)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-17(10-11-5-7-14(18)8-6-11)15(19)12-3-2-4-13(9-12)16(20)21/h5-8,12-13,18H,2-4,9-10H2,1H3,(H,20,21)
InChIKeyKULDEWNPBHJVQS-UHFFFAOYSA-N
XLogP2.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 82237531
trans-(1R,3R)-3-hydroxy-N-methyl-N-[(4-phenylphenyl)methyl]cyclohexane-1-carboxamide
CID 133267652
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124557491
5-[(4-hydroxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688209
3-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119681964
N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclopentanecarboxamide
CID 54939453
N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclooctanecarboxamide
CID 65019365
3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784368
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
3-amino-N-[(4-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119681006
2-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 79506391
3-amino-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119717344

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 154832958) is 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1ccc(O)cc1)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KULDEWNPBHJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(10-11-5-7-14(18)8-6-11)15(19)12-3-2-4-13(9-12)16(20)21/h5-8,12-13,18H,2-4,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154832958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).