4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid

C13H16Cl2N2O3 — CID 122021758

IUPAC4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-17(13(20)16-6-2-3-12(18)19)8-9-4-5-10(14)11(15)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMEZPZPQJNMMRAF-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.00
Rot. Bonds6

About 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid

4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid (PubChem CID 122021758) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
PubChem CID122021758
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-17(13(20)16-6-2-3-12(18)19)8-9-4-5-10(14)11(15)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMEZPZPQJNMMRAF-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 56580420
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759
N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 112838032
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 30306692
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64519264
3-[[2-(3,4-dichlorophenoxy)propyl-methylcarbamoyl]amino]propanoic acid
CID 122018410

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid (CID 122021758) is 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid?
The InChIKey is MEZPZPQJNMMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-17(13(20)16-6-2-3-12(18)19)8-9-4-5-10(14)11(15)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid?
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).