2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid

C18H19N3O3 — CID 44631844

IUPAC2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cccnc1)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1
InChIInChI=1S/C18H19N3O3/c1-21(11-12-3-2-8-19-10-12)14-6-7-16(15(9-14)18(23)24)20-17(22)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyXLLCMCCHDIWDPC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.76
Rot. Bonds6

About 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid

2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 44631844) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID44631844
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cccnc1)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1
InChIInChI=1S/C18H19N3O3/c1-21(11-12-3-2-8-19-10-12)14-6-7-16(15(9-14)18(23)24)20-17(22)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyXLLCMCCHDIWDPC-UHFFFAOYSA-N
XLogP2.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid (CID 44631844) is 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid is CN(Cc1cccnc1)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is XLLCMCCHDIWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-21(11-12-3-2-8-19-10-12)14-6-7-16(15(9-14)18(23)24)20-17(22)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid?
2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 44631844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).