1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 115435645

IUPAC1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccc(CO)cc1
InChIInChI=1S/C16H21NO4/c18-10-12-4-6-13(7-5-12)14(19)17-11-16(15(20)21)8-2-1-3-9-16/h4-7,18H,1-3,8-11H2,(H,17,19)(H,20,21)
InChIKeyZYUPFWWROQKFRS-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.94
Rot. Bonds5

About 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115435645) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115435645
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccc(CO)cc1
InChIInChI=1S/C16H21NO4/c18-10-12-4-6-13(7-5-12)14(19)17-11-16(15(20)21)8-2-1-3-9-16/h4-7,18H,1-3,8-11H2,(H,17,19)(H,20,21)
InChIKeyZYUPFWWROQKFRS-UHFFFAOYSA-N
XLogP1.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543837
1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432933
4-(hydroxymethyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 113313378
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
1-[[(4-butylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445142
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
1-[[(4-morpholin-4-ylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544308
1-[[(6-chloropyridine-3-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443369

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115435645) is 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1ccc(CO)cc1.
What is the InChIKey of 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZYUPFWWROQKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-10-12-4-6-13(7-5-12)14(19)17-11-16(15(20)21)8-2-1-3-9-16/h4-7,18H,1-3,8-11H2,(H,17,19)(H,20,21).
What are the key properties of 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115435645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).