4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine

C18H18N4 — CID 142077126

IUPAC4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine
SMILES[H]/N=C(\c1ccc[nH]1)c1cc(NCc2ccccc2)ccc1N
InChIInChI=1S/C18H18N4/c19-16-9-8-14(22-12-13-5-2-1-3-6-13)11-15(16)18(20)17-7-4-10-21-17/h1-11,20-22H,12,19H2/b20-18-
InChIKeyUYVVKKNVLSHGDS-ZZEZOPTASA-N
MW290.37 g/mol
LogP3.63
Rot. Bonds5

About 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine

4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine (PubChem CID 142077126) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine
PubChem CID142077126
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine
SMILES[H]/N=C(\c1ccc[nH]1)c1cc(NCc2ccccc2)ccc1N
InChIInChI=1S/C18H18N4/c19-16-9-8-14(22-12-13-5-2-1-3-6-13)11-15(16)18(20)17-7-4-10-21-17/h1-11,20-22H,12,19H2/b20-18-
InChIKeyUYVVKKNVLSHGDS-ZZEZOPTASA-N
XLogP3.63
TPSA77.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(benzylamino)-2-(methylamino)benzenecarboximidate
CID 142227194
2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-amino-5-[2-(benzylamino)pyrimidin-5-yl]benzenecarboximidamide
CID 162531322
3-(benzylamino)-N-hydrazinylidenebenzenecarboximidamide
CID 142938740
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-amino-5-[(2-bromophenyl)methylamino]benzoic acid
CID 61413975
4-N-benzyl-2-thiophen-2-ylbenzene-1,4-diamine
CID 175800702
4-[(4-amino-3-methylanilino)methyl]phenol
CID 23437192
2-amino-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 54887803
2-(benzylamino)benzenecarboximidamide
CID 82253277
2-(benzenecarboximidoyl)-4-N-(3-phenylphenyl)sulfanylbenzene-1,4-diamine
CID 142806416
1-[2-amino-5-[(4-propan-2-ylphenyl)methylamino]phenyl]ethanone
CID 104612656

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine?
The IUPAC name of 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine (CID 142077126) is 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine is [H]/N=C(\c1ccc[nH]1)c1cc(NCc2ccccc2)ccc1N.
What is the InChIKey of 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine?
The InChIKey is UYVVKKNVLSHGDS-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18N4/c19-16-9-8-14(22-12-13-5-2-1-3-6-13)11-15(16)18(20)17-7-4-10-21-17/h1-11,20-22H,12,19H2/b20-18-.
What are the key properties of 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine?
4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine has a molecular weight of 290.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-(1H-pyrrole-2-carboximidoyl)benzene-1,4-diamine is sourced from PubChem (CID 142077126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).