5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid

C14H19ClN2O4 — CID 61182726

IUPAC5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-3-4-5-6-16-14(20)17-11-8-12(21-2)9(13(18)19)7-10(11)15/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyUPJZDVDSFPETHH-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.36
Rot. Bonds7

About 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid

5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid (PubChem CID 61182726) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
PubChem CID61182726
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-3-4-5-6-16-14(20)17-11-8-12(21-2)9(13(18)19)7-10(11)15/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyUPJZDVDSFPETHH-UHFFFAOYSA-N
XLogP3.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.36
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

5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate
CID 95980182
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
5-chloro-2-methoxy-4-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 45429945
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid (CID 61182726) is 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid is CCCCCNC(=O)Nc1cc(OC)c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid?
The InChIKey is UPJZDVDSFPETHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-4-5-6-16-14(20)17-11-8-12(21-2)9(13(18)19)7-10(11)15/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid?
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61182726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).