4-methoxy-2-(pentylcarbamoylamino)benzoic acid

C14H20N2O4 — CID 115412008

IUPAC4-methoxy-2-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-4-5-8-15-14(19)16-12-9-10(20-2)6-7-11(12)13(17)18/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyJRCYKMKLLWYUGN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.71
Rot. Bonds7

About 4-methoxy-2-(pentylcarbamoylamino)benzoic acid

4-methoxy-2-(pentylcarbamoylamino)benzoic acid (PubChem CID 115412008) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-methoxy-2-(pentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(pentylcarbamoylamino)benzoic acid
PubChem CID115412008
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-methoxy-2-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-4-5-8-15-14(19)16-12-9-10(20-2)6-7-11(12)13(17)18/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyJRCYKMKLLWYUGN-UHFFFAOYSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.71
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

4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
CID 103463114
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
2-heptyl-4-methoxybenzoic acid
CID 174870119
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942351

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(pentylcarbamoylamino)benzoic acid?
The IUPAC name of 4-methoxy-2-(pentylcarbamoylamino)benzoic acid (CID 115412008) is 4-methoxy-2-(pentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(pentylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-methoxy-2-(pentylcarbamoylamino)benzoic acid is CCCCCNC(=O)Nc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 4-methoxy-2-(pentylcarbamoylamino)benzoic acid?
The InChIKey is JRCYKMKLLWYUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-5-8-15-14(19)16-12-9-10(20-2)6-7-11(12)13(17)18/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-methoxy-2-(pentylcarbamoylamino)benzoic acid?
4-methoxy-2-(pentylcarbamoylamino)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(pentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115412008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).