5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid

C12H14Cl2N2O3 — CID 4083960

IUPAC5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c13-9-5-4-8(7-10(9)14)16-12(19)15-6-2-1-3-11(17)18/h4-5,7H,1-3,6H2,(H,17,18)(H2,15,16,19)
InChIKeyNWXVOHKXIBXXSI-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.37
Rot. Bonds6

About 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid

5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid (PubChem CID 4083960) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
PubChem CID4083960
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c13-9-5-4-8(7-10(9)14)16-12(19)15-6-2-1-3-11(17)18/h4-5,7H,1-3,6H2,(H,17,18)(H2,15,16,19)
InChIKeyNWXVOHKXIBXXSI-UHFFFAOYSA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid (CID 4083960) is 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid is O=C(O)CCCCNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is NWXVOHKXIBXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c13-9-5-4-8(7-10(9)14)16-12(19)15-6-2-1-3-11(17)18/h4-5,7H,1-3,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid?
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 305.16 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 4083960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).