5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid

C16H22N2O3 — CID 50782783

IUPAC5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESCCCCN(C)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-3-4-9-18(2)12-7-8-14(13(10-12)16(20)21)17-15(19)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPGOSZLHJMFXOHN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.97
Rot. Bonds7

About 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid

5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid (PubChem CID 50782783) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid
PubChem CID50782783
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESCCCCN(C)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-3-4-9-18(2)12-7-8-14(13(10-12)16(20)21)17-15(19)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPGOSZLHJMFXOHN-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid
CID 50782828
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758
N-[5-[butyl(methyl)amino]-2-pyridinyl]cyclopropanecarboxamide
CID 113030505
5-(dimethylamino)-2-(pentanoylamino)benzoic acid
CID 50782826
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
2-amino-5-hydroxybenzoic acid;2-(cyclopropanecarbonylamino)-5-hydroxybenzoic acid
CID 159148469
ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109149984
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-methyl-2-(thiane-4-carbonylamino)benzoic acid
CID 120537831

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid?
The IUPAC name of 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid (CID 50782783) is 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid?
The canonical SMILES for 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid is CCCCN(C)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1.
What is the InChIKey of 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid?
The InChIKey is PGOSZLHJMFXOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-4-9-18(2)12-7-8-14(13(10-12)16(20)21)17-15(19)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid?
5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid is sourced from PubChem (CID 50782783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).