6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid

C15H22N2O3 — CID 61190966

IUPAC6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
SMILESCc1ccc(NC(=O)NCCCCCC(=O)O)cc1C
InChIInChI=1S/C15H22N2O3/c1-11-7-8-13(10-12(11)2)17-15(20)16-9-5-3-4-6-14(18)19/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyQJZQHVCHTKLQHV-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.07
Rot. Bonds7

About 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid

6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid (PubChem CID 61190966) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
PubChem CID61190966
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
SMILESCc1ccc(NC(=O)NCCCCCC(=O)O)cc1C
InChIInChI=1S/C15H22N2O3/c1-11-7-8-13(10-12(11)2)17-15(20)16-9-5-3-4-6-14(18)19/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyQJZQHVCHTKLQHV-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.07
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

7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid
CID 108885495
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid (CID 61190966) is 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid is Cc1ccc(NC(=O)NCCCCCC(=O)O)cc1C.
What is the InChIKey of 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is QJZQHVCHTKLQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-7-8-13(10-12(11)2)17-15(20)16-9-5-3-4-6-14(18)19/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid?
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 61190966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).