4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid

C19H22N2O3 — CID 122030411

IUPAC4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
SMILESCCCNC(=O)c1cccc(CNCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H22N2O3/c1-2-10-21-18(22)17-5-3-4-15(11-17)13-20-12-14-6-8-16(9-7-14)19(23)24/h3-9,11,20H,2,10,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyKHJCRTPIYUZSPD-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.81
Rot. Bonds8

About 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid

4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122030411) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122030411
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
SMILESCCCNC(=O)c1cccc(CNCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H22N2O3/c1-2-10-21-18(22)17-5-3-4-15(11-17)13-20-12-14-6-8-16(9-7-14)19(23)24/h3-9,11,20H,2,10,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyKHJCRTPIYUZSPD-UHFFFAOYSA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
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3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide
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3-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-propylbenzamide
CID 120588630
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
4-[[[3-(dodecylcarbamoyl)phenyl]methylamino]methyl]-N-hydroxybenzeneamine oxide
CID 173155563
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-propylbenzamide;hydrochloride
CID 120588629

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid (CID 122030411) is 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid is CCCNC(=O)c1cccc(CNCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is KHJCRTPIYUZSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-10-21-18(22)17-5-3-4-15(11-17)13-20-12-14-6-8-16(9-7-14)19(23)24/h3-9,11,20H,2,10,12-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).