7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid

C15H21ClN2O3 — CID 43515072

IUPAC7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
SMILESCc1ccc(NC(=O)NCCCCCCC(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-11-7-8-12(10-13(11)16)18-15(21)17-9-5-3-2-4-6-14(19)20/h7-8,10H,2-6,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyRNYOJRGUJMHVGO-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.81
Rot. Bonds8

About 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid

7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid (PubChem CID 43515072) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
PubChem CID43515072
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
SMILESCc1ccc(NC(=O)NCCCCCCC(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-11-7-8-12(10-13(11)16)18-15(21)17-9-5-3-2-4-6-14(19)20/h7-8,10H,2-6,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyRNYOJRGUJMHVGO-UHFFFAOYSA-N
XLogP3.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.81
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

5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid
CID 108885495
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid?
The IUPAC name of 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid (CID 43515072) is 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid is Cc1ccc(NC(=O)NCCCCCCC(=O)O)cc1Cl.
What is the InChIKey of 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid?
The InChIKey is RNYOJRGUJMHVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-11-7-8-12(10-13(11)16)18-15(21)17-9-5-3-2-4-6-14(19)20/h7-8,10H,2-6,9H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid?
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 43515072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).