4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide

C28H26N4O2 — CID 166324764

IUPAC4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide
SMILESNCc1ccccc1-c1ccc(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C28H26N4O2/c29-18-23-8-4-5-12-26(23)21-13-15-22(16-14-21)27(33)30-19-20-7-6-11-25(17-20)32-28(34)31-24-9-2-1-3-10-24/h1-17H,18-19,29H2,(H,30,33)(H2,31,32,34)
InChIKeyVXGUUQIHZRGVRM-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.39
Rot. Bonds7

About 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide

4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide (PubChem CID 166324764) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide
PubChem CID166324764
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide
SMILESNCc1ccccc1-c1ccc(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C28H26N4O2/c29-18-23-8-4-5-12-26(23)21-13-15-22(16-14-21)27(33)30-19-20-7-6-11-25(17-20)32-28(34)31-24-9-2-1-3-10-24/h1-17H,18-19,29H2,(H,30,33)(H2,31,32,34)
InChIKeyVXGUUQIHZRGVRM-UHFFFAOYSA-N
XLogP5.39
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
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CID 142065385
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
4-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103796375
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
4-N-(3-acetamidophenyl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046750
N-benzyl-4-[(2-bromophenyl)carbamoylamino]benzamide
CID 70124563
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
N-[[3-(aminomethyl)phenyl]methyl]benzamide;vanadium;hydroxide;hydrate
CID 25062030
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide (CID 166324764) is 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide is NCc1ccccc1-c1ccc(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide?
The InChIKey is VXGUUQIHZRGVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-18-23-8-4-5-12-26(23)21-13-15-22(16-14-21)27(33)30-19-20-7-6-11-25(17-20)32-28(34)31-24-9-2-1-3-10-24/h1-17H,18-19,29H2,(H,30,33)(H2,31,32,34).
What are the key properties of 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide?
4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-N-[[3-(phenylcarbamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 166324764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).