3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid

C24H25N3O2 — CID 59729007

IUPAC3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H25N3O2/c1-25-24(27-21-14-8-13-20(17-21)23(28)29)26-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyIRHGQJKQOKFGNT-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.59
Rot. Bonds7

About 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid

3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid (PubChem CID 59729007) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid
PubChem CID59729007
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid
SMILESC/N=C(\NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C24H25N3O2/c1-25-24(27-21-14-8-13-20(17-21)23(28)29)26-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyIRHGQJKQOKFGNT-UHFFFAOYSA-N
XLogP4.59
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid (CID 59729007) is 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid is C/N=C(\NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
The InChIKey is IRHGQJKQOKFGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-25-24(27-21-14-8-13-20(17-21)23(28)29)26-16-15-22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22H,15-16H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid?
3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 59729007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).