2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid

C16H22N2O3 — CID 81149045

IUPAC2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
SMILESCc1ccc(NC(=O)NCC2(CC(=O)O)CCC2)cc1C
InChIInChI=1S/C16H22N2O3/c1-11-4-5-13(8-12(11)2)18-15(21)17-10-16(6-3-7-16)9-14(19)20/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyGKSJWBJJVSQAIJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds5

About 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid

2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid (PubChem CID 81149045) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
PubChem CID81149045
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
SMILESCc1ccc(NC(=O)NCC2(CC(=O)O)CCC2)cc1C
InChIInChI=1S/C16H22N2O3/c1-11-4-5-13(8-12(11)2)18-15(21)17-10-16(6-3-7-16)9-14(19)20/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyGKSJWBJJVSQAIJ-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
2-[1-[2-(3-iodo-4-methylanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 60662784
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
2-[1-[2-(4-carbamoyl-3-methylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 119115370
1-(3,4-dimethylphenyl)-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397875
2-[1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81165102
N-(3,4-dimethylphenyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240820
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
2-[1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81162365
2-[1-[[(2-fluorophenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81164735
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid (CID 81149045) is 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid is Cc1ccc(NC(=O)NCC2(CC(=O)O)CCC2)cc1C.
What is the InChIKey of 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid?
The InChIKey is GKSJWBJJVSQAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-4-5-13(8-12(11)2)18-15(21)17-10-16(6-3-7-16)9-14(19)20/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid?
2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81149045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).