4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C21H30N2O4 — CID 122023573

IUPAC4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N(Cc2ccccc2)CC2CCOCC2)CC1
InChIInChI=1S/C21H30N2O4/c24-20(25)18-6-8-19(9-7-18)22-21(26)23(14-16-4-2-1-3-5-16)15-17-10-12-27-13-11-17/h1-5,17-19H,6-15H2,(H,22,26)(H,24,25)
InChIKeyXZJQBPROUYIWLK-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.27
Rot. Bonds6

About 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023573) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023573
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N(Cc2ccccc2)CC2CCOCC2)CC1
InChIInChI=1S/C21H30N2O4/c24-20(25)18-6-8-19(9-7-18)22-21(26)23(14-16-4-2-1-3-5-16)15-17-10-12-27-13-11-17/h1-5,17-19H,6-15H2,(H,22,26)(H,24,25)
InChIKeyXZJQBPROUYIWLK-UHFFFAOYSA-N
XLogP3.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023364
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024359
4-[[benzyl(furan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025242
N-benzyl-N-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide
CID 119782436
4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025010
4-[[oxolan-3-yl(2-phenylethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024406
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
N-benzyl-N-(oxan-4-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119782435
1-(cyclopropylmethyl)-3-(4-hydroxycyclohexyl)-1-[(4-hydroxyphenyl)methyl]urea
CID 111432806
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
4-amino-N-benzyl-N-(oxan-4-ylmethyl)pentanamide
CID 120562594

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122023573) is 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N(Cc2ccccc2)CC2CCOCC2)CC1.
What is the InChIKey of 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XZJQBPROUYIWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-20(25)18-6-8-19(9-7-18)22-21(26)23(14-16-4-2-1-3-5-16)15-17-10-12-27-13-11-17/h1-5,17-19H,6-15H2,(H,22,26)(H,24,25).
What are the key properties of 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).