3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide

C31H33N3O3 — CID 158813508

IUPAC3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NCc2ccccc2)c1.O=C(O)c1cccc(NCc2ccccc2)c1
InChIInChI=1S/C17H20N2O.C14H13NO2/c1-13(2)19-17(20)15-9-6-10-16(11-15)18-12-14-7-4-3-5-8-14;16-14(17)12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h3-11,13,18H,12H2,1-2H3,(H,19,20);1-9,15H,10H2,(H,16,17)
InChIKeyIUZAYEUYBKNLJF-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.43
Rot. Bonds9

About 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide

3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide (PubChem CID 158813508) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
PubChem CID158813508
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NCc2ccccc2)c1.O=C(O)c1cccc(NCc2ccccc2)c1
InChIInChI=1S/C17H20N2O.C14H13NO2/c1-13(2)19-17(20)15-9-6-10-16(11-15)18-12-14-7-4-3-5-8-14;16-14(17)12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h3-11,13,18H,12H2,1-2H3,(H,19,20);1-9,15H,10H2,(H,16,17)
InChIKeyIUZAYEUYBKNLJF-UHFFFAOYSA-N
XLogP6.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-3-(1H-pyrrol-2-ylmethylamino)benzamide
CID 62329239
3-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]-N-propan-2-ylbenzamide
CID 54833812
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-(2-phenylpropylamino)benzoic acid
CID 43139349
3-[(5-iodofuran-2-yl)methylamino]-N-propan-2-ylbenzamide
CID 43783342
3-[(5-chlorofuran-2-yl)methylamino]-N-propan-2-ylbenzamide
CID 60780285
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propan-2-ylbenzamide
CID 66413497
3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide
CID 54834929
3-(1-phenylethylamino)-N-propan-2-ylbenzamide
CID 43693971
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide (CID 158813508) is 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NCc2ccccc2)c1.O=C(O)c1cccc(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide?
The InChIKey is IUZAYEUYBKNLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C14H13NO2/c1-13(2)19-17(20)15-9-6-10-16(11-15)18-12-14-7-4-3-5-8-14;16-14(17)12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h3-11,13,18H,12H2,1-2H3,(H,19,20);1-9,15H,10H2,(H,16,17).
What are the key properties of 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide?
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide has a molecular weight of 495.62 g/mol, XLogP of 6.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide is sourced from PubChem (CID 158813508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).