1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea

C27H30N6O — CID 4886323

IUPAC1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
SMILESCn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C27H30N6O/c1-31-25-13-12-22(29-27(34)28-21-8-4-2-5-9-21)20-24(25)30-26(31)14-15-32-16-18-33(19-17-32)23-10-6-3-7-11-23/h2-13,20H,14-19H2,1H3,(H2,28,29,34)
InChIKeyDENWJCCRESWYHI-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.58
Rot. Bonds6

About 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea

1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea (PubChem CID 4886323) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
PubChem CID4886323
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
SMILESCn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C27H30N6O/c1-31-25-13-12-22(29-27(34)28-21-8-4-2-5-9-21)20-24(25)30-26(31)14-15-32-16-18-33(19-17-32)23-10-6-3-7-11-23/h2-13,20H,14-19H2,1H3,(H2,28,29,34)
InChIKeyDENWJCCRESWYHI-UHFFFAOYSA-N
XLogP4.58
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]propanamide
CID 4886719
1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
CID 4902774
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-2-methylpropanamide
CID 4898424
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]benzenesulfonamide
CID 4890091
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methylbenzamide
CID 4888721
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
CID 4895623
1-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-4-ylurea
CID 66561333
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 4887385
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 4888718
2-methyl-N-[1-methyl-2-[2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-5-yl]propanamide
CID 6416755
4-fluoro-N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 4886121

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea (CID 4886323) is 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea is Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21.
What is the InChIKey of 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
The InChIKey is DENWJCCRESWYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-31-25-13-12-22(29-27(34)28-21-8-4-2-5-9-21)20-24(25)30-26(31)14-15-32-16-18-33(19-17-32)23-10-6-3-7-11-23/h2-13,20H,14-19H2,1H3,(H2,28,29,34).
What are the key properties of 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea has a molecular weight of 454.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea is sourced from PubChem (CID 4886323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).