2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid

C12H14Cl2N2O3 — CID 65219369

IUPAC2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-7(11(17)18)6-15-12(19)16-10-4-3-8(13)5-9(10)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPWVGJKKNMQTSTJ-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.23
Rot. Bonds5

About 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid

2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65219369) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65219369
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-7(11(17)18)6-15-12(19)16-10-4-3-8(13)5-9(10)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPWVGJKKNMQTSTJ-UHFFFAOYSA-N
XLogP3.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]butanoic acid
CID 65224623
5-(2,4-dichloroanilino)-2-ethyl-5-oxopentanoic acid
CID 3527974
1-(2,4-dichlorophenyl)-3-(2,2-diethoxyethyl)urea
CID 3301738
2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
CID 65219738
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 81281262
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219582
1-(2,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 4586942
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430752

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid (CID 65219369) is 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is PWVGJKKNMQTSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-2-7(11(17)18)6-15-12(19)16-10-4-3-8(13)5-9(10)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 305.16 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).