3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine

C25H35N5 — CID 112844244

IUPAC3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine
SMILESCCCn1c(CNCCCN2CCN(Cc3ccccc3)CC2)nc2ccccc21
InChIInChI=1S/C25H35N5/c1-2-14-30-24-12-7-6-11-23(24)27-25(30)20-26-13-8-15-28-16-18-29(19-17-28)21-22-9-4-3-5-10-22/h3-7,9-12,26H,2,8,13-21H2,1H3
InChIKeyBCUZQLLTHUWZFW-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.74
Rot. Bonds10

About 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine

3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine (PubChem CID 112844244) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine
PubChem CID112844244
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine
SMILESCCCn1c(CNCCCN2CCN(Cc3ccccc3)CC2)nc2ccccc21
InChIInChI=1S/C25H35N5/c1-2-14-30-24-12-7-6-11-23(24)27-25(30)20-26-13-8-15-28-16-18-29(19-17-28)21-22-9-4-3-5-10-22/h3-7,9-12,26H,2,8,13-21H2,1H3
InChIKeyBCUZQLLTHUWZFW-UHFFFAOYSA-N
XLogP3.74
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylbenzimidazol-2-yl)methyl]butan-1-amine
CID 134084343
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 61020851
N-[(1-butylbenzimidazol-2-yl)methyl]-2-phenylethanamine
CID 134084304
2-[(1-propylbenzimidazol-2-yl)methylamino]ethanol
CID 54905664
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
3-methyl-N-[(1-propylbenzimidazol-2-yl)methyl]butan-1-amine
CID 54906185
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methoxypropan-1-amine
CID 134084347
N-benzyl-4-(2-ethylbenzimidazol-1-yl)butan-1-amine
CID 134815891
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 60696042
1-benzyl-2-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
CID 90040298
N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylbutan-1-amine
CID 134084344

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine (CID 112844244) is 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine is CCCn1c(CNCCCN2CCN(Cc3ccccc3)CC2)nc2ccccc21.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine?
The InChIKey is BCUZQLLTHUWZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5/c1-2-14-30-24-12-7-6-11-23(24)27-25(30)20-26-13-8-15-28-16-18-29(19-17-28)21-22-9-4-3-5-10-22/h3-7,9-12,26H,2,8,13-21H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine?
3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine has a molecular weight of 405.59 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-[(1-propylbenzimidazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 112844244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).