3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide

C18H21N3O — CID 100622291

IUPAC3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
SMILESNc1cc(C(=O)NC2CC2)ccc1NCCc1ccccc1
InChIInChI=1S/C18H21N3O/c19-16-12-14(18(22)21-15-7-8-15)6-9-17(16)20-11-10-13-4-2-1-3-5-13/h1-6,9,12,15,20H,7-8,10-11,19H2,(H,21,22)
InChIKeyIWBYRHZHXGSAIO-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.82
Rot. Bonds6

About 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide

3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide (PubChem CID 100622291) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
PubChem CID100622291
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
SMILESNc1cc(C(=O)NC2CC2)ccc1NCCc1ccccc1
InChIInChI=1S/C18H21N3O/c19-16-12-14(18(22)21-15-7-8-15)6-9-17(16)20-11-10-13-4-2-1-3-5-13/h1-6,9,12,15,20H,7-8,10-11,19H2,(H,21,22)
InChIKeyIWBYRHZHXGSAIO-UHFFFAOYSA-N
XLogP2.82
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide?
The IUPAC name of 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide (CID 100622291) is 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide?
The canonical SMILES for 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide is Nc1cc(C(=O)NC2CC2)ccc1NCCc1ccccc1.
What is the InChIKey of 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide?
The InChIKey is IWBYRHZHXGSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-16-12-14(18(22)21-15-7-8-15)6-9-17(16)20-11-10-13-4-2-1-3-5-13/h1-6,9,12,15,20H,7-8,10-11,19H2,(H,21,22).
What are the key properties of 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide?
3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide has a molecular weight of 295.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide is sourced from PubChem (CID 100622291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).