3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide

C17H20N4O — CID 44560999

IUPAC3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
SMILESNC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1
InChIInChI=1S/C17H20N4O/c18-16(22)15-8-4-7-14(11-15)12-21-17(19)20-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,22)(H3,19,20,21)
InChIKeyZPNQGPOLAAHEQQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.43
Rot. Bonds6

About 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide

3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide (PubChem CID 44560999) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
PubChem CID44560999
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
SMILESNC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1
InChIInChI=1S/C17H20N4O/c18-16(22)15-8-4-7-14(11-15)12-21-17(19)20-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,22)(H3,19,20,21)
InChIKeyZPNQGPOLAAHEQQ-UHFFFAOYSA-N
XLogP1.43
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.43
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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Related Compounds

3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111100466
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076617
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048038
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
2-[[amino-(2-phenylethylamino)methylidene]amino]-N-phenylacetamide
CID 111073617
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide (CID 44560999) is 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide is NC(=O)c1cccc(C/N=C(\N)NCCc2ccccc2)c1.
What is the InChIKey of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is ZPNQGPOLAAHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-16(22)15-8-4-7-14(11-15)12-21-17(19)20-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H2,18,22)(H3,19,20,21).
What are the key properties of 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide?
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 296.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 44560999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).