(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine

C20H30N4 — CID 143424367

IUPAC(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine
SMILESC=C(/C=C/c1ccc2c(c1)ncn2CCN(CCC)C(C)C)NC
InChIInChI=1S/C20H30N4/c1-6-11-23(16(2)3)12-13-24-15-22-19-14-18(9-10-20(19)24)8-7-17(4)21-5/h7-10,14-16,21H,4,6,11-13H2,1-3,5H3/b8-7+
InChIKeyZJLPHPAIPQKJBL-BQYQJAHWSA-N
MW326.49 g/mol
LogP3.90
Rot. Bonds9

About (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine

(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine (PubChem CID 143424367) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine
PubChem CID143424367
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine
SMILESC=C(/C=C/c1ccc2c(c1)ncn2CCN(CCC)C(C)C)NC
InChIInChI=1S/C20H30N4/c1-6-11-23(16(2)3)12-13-24-15-22-19-14-18(9-10-20(19)24)8-7-17(4)21-5/h7-10,14-16,21H,4,6,11-13H2,1-3,5H3/b8-7+
InChIKeyZJLPHPAIPQKJBL-BQYQJAHWSA-N
XLogP3.90
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-[butyl(propan-2-yl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;N-hydroxy-3-[1-[2-[pentyl(propan-2-yl)amino]ethyl]benzimidazol-5-yl]prop-2-enamide
CID 158610730
3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610810
(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429931
3-[1-[2-[butyl(2,2,2-trifluoroethyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76538796
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)benzimidazol-5-yl]prop-2-enamide
CID 44564880
(E)-3-[1-[[butyl(2,2,2-trifluoroethyl)amino]methyliodanuidyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 163940835
N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine
CID 71559147
3,7-dipropylimidazo[4,5-f]benzimidazole
CID 46862422
4-(5-aminobenzimidazol-1-yl)butan-2-ol
CID 64912560
1-[2-(methylsulfamoyl)ethyl]benzimidazole-5-carboxylic acid
CID 106339626
1-[2-(butan-2-ylcarbamoylamino)ethyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 20974967
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799

Frequently Asked Questions

What is the IUPAC name of (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine?
The IUPAC name of (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine (CID 143424367) is (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine?
The canonical SMILES for (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine is C=C(/C=C/c1ccc2c(c1)ncn2CCN(CCC)C(C)C)NC.
What is the InChIKey of (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine?
The InChIKey is ZJLPHPAIPQKJBL-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H30N4/c1-6-11-23(16(2)3)12-13-24-15-22-19-14-18(9-10-20(19)24)8-7-17(4)21-5/h7-10,14-16,21H,4,6,11-13H2,1-3,5H3/b8-7+.
What are the key properties of (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine?
(3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine has a molecular weight of 326.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-methyl-4-[1-[2-[propan-2-yl(propyl)amino]ethyl]benzimidazol-5-yl]buta-1,3-dien-2-amine is sourced from PubChem (CID 143424367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).