1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C14H16Cl2N2O3 — CID 104727751

IUPAC1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(Cl)c(NC(=O)NCC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-8-5-10(16)11(6-9(8)15)18-13(21)17-7-14(12(19)20)3-2-4-14/h5-6H,2-4,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyQNQXODRUNPOQGJ-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.68
Rot. Bonds4

About 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 104727751) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID104727751
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(Cl)c(NC(=O)NCC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-8-5-10(16)11(6-9(8)15)18-13(21)17-7-14(12(19)20)3-2-4-14/h5-6H,2-4,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyQNQXODRUNPOQGJ-UHFFFAOYSA-N
XLogP3.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329
1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451488
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
1-[[[2-[(3-chloronaphthalen-2-yl)amino]-2-oxoacetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 166277041
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446980
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 104727751) is 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is Cc1cc(Cl)c(NC(=O)NCC2(C(=O)O)CCC2)cc1Cl.
What is the InChIKey of 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is QNQXODRUNPOQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8-5-10(16)11(6-9(8)15)18-13(21)17-7-14(12(19)20)3-2-4-14/h5-6H,2-4,7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 104727751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).