6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid

C15H19N3O3 — CID 62104886

IUPAC6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
SMILESCc1ccc(C#N)cc1NC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H19N3O3/c1-11-6-7-12(10-16)9-13(11)18-15(21)17-8-4-2-3-5-14(19)20/h6-7,9H,2-5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyGDTFTTMPAJELGT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.63
Rot. Bonds7

About 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid

6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 62104886) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID62104886
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
SMILESCc1ccc(C#N)cc1NC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H19N3O3/c1-11-6-7-12(10-16)9-13(11)18-15(21)17-8-4-2-3-5-14(19)20/h6-7,9H,2-5,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyGDTFTTMPAJELGT-UHFFFAOYSA-N
XLogP2.63
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
1-(5-cyano-2-methylphenyl)-3-(furan-3-ylmethyl)urea
CID 75418487

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid (CID 62104886) is 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid is Cc1ccc(C#N)cc1NC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is GDTFTTMPAJELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-6-7-12(10-16)9-13(11)18-15(21)17-8-4-2-3-5-14(19)20/h6-7,9H,2-5,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid?
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 62104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).