1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine

C29H35N5 — CID 70881475

IUPAC1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine
SMILES[H]/N=c1\n(CCC)c2ccccc2n1Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N5/c1-2-16-33-27-10-6-7-11-28(27)34(29(33)30)23-26-14-12-25(13-15-26)22-32-19-17-31(18-20-32)21-24-8-4-3-5-9-24/h3-15,30H,2,16-23H2,1H3/b30-29+
InChIKeySPWCZJQGFHAQOQ-QVIHXGFCSA-N
MW453.63 g/mol
LogP4.70
Rot. Bonds8

About 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine

1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine (PubChem CID 70881475) has the molecular formula C29H35N5 and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine.

Molecular Properties

Compound Name1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine
PubChem CID70881475
Molecular FormulaC29H35N5
Molecular Weight453.63 g/mol
Exact Mass453.29
IUPAC Name1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine
SMILES[H]/N=c1\n(CCC)c2ccccc2n1Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N5/c1-2-16-33-27-10-6-7-11-28(27)34(29(33)30)23-26-14-12-25(13-15-26)22-32-19-17-31(18-20-32)21-24-8-4-3-5-9-24/h3-15,30H,2,16-23H2,1H3/b30-29+
InChIKeySPWCZJQGFHAQOQ-QVIHXGFCSA-N
XLogP4.70
TPSA40.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-bromophenyl)methyl]-3-propylbenzimidazol-2-imine
CID 17272639
N,N-diethyl-2-[2-imino-3-[(4-phenylphenyl)methyl]benzimidazol-1-yl]ethanamine
CID 91972354
2-[2-imino-3-[(4-phenylphenyl)methyl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 91972355
2-imino-3-propylbenzimidazol-1-amine;hydroiodide
CID 2853922
1-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 3123773
1-[(4-methylphenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 1112929
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)benzimidazol-2-imine;hydrobromide
CID 163329418
1-[(3,4-dichlorophenyl)methyl]-3-methylbenzimidazol-2-imine;hydrobromide
CID 163329419
3-benzyl-2-iminobenzimidazole-1-carboxylic acid
CID 22930573
1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
CID 1050683

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine?
The IUPAC name of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine (CID 70881475) is 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine.
What is the SMILES notation for 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine?
The canonical SMILES for 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine is [H]/N=c1\n(CCC)c2ccccc2n1Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine?
The InChIKey is SPWCZJQGFHAQOQ-QVIHXGFCSA-N. The full InChI is InChI=1S/C29H35N5/c1-2-16-33-27-10-6-7-11-28(27)34(29(33)30)23-26-14-12-25(13-15-26)22-32-19-17-31(18-20-32)21-24-8-4-3-5-9-24/h3-15,30H,2,16-23H2,1H3/b30-29+.
What are the key properties of 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine?
1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine has a molecular weight of 453.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylbenzimidazol-2-imine is sourced from PubChem (CID 70881475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).