2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid

C14H18Cl2N2O3 — CID 65219738

IUPAC2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-3-9(13(19)20)7-17-14(21)18-8(2)11-5-4-10(15)6-12(11)16/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyIHKBHFSOXNIWTA-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.46
Rot. Bonds6

About 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid

2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 65219738) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID65219738
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H18Cl2N2O3/c1-3-9(13(19)20)7-17-14(21)18-8(2)11-5-4-10(15)6-12(11)16/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyIHKBHFSOXNIWTA-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61184551
2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65221198
2-chloro-N-[1-(2,4-dichlorophenyl)ethylcarbamoyl]acetamide
CID 43328744
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38149207
2-[1-(2,4-dichlorophenyl)ethylamino]-N-pentan-3-ylpropanamide
CID 43112445
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
1-cyclopropyl-3-[(1R)-1-(2,4-dichlorophenyl)ethyl]urea
CID 29023001
4-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylbutanamide
CID 80542202

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid (CID 65219738) is 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(C)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is IHKBHFSOXNIWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-3-9(13(19)20)7-17-14(21)18-8(2)11-5-4-10(15)6-12(11)16/h4-6,8-9H,3,7H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid?
2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 333.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).