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

C26H29N7O — CID 4902774

IUPAC1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
SMILESCn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C26H29N7O/c1-31-23-11-10-21(29-26(34)28-20-7-3-2-4-8-20)19-22(23)30-25(31)12-14-32-15-17-33(18-16-32)24-9-5-6-13-27-24/h2-11,13,19H,12,14-18H2,1H3,(H2,28,29,34)
InChIKeyPUDSBEHTWIMNSL-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.98
Rot. Bonds6

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

1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea (PubChem CID 4902774) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
PubChem CID4902774
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
SMILESCn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C26H29N7O/c1-31-23-11-10-21(29-26(34)28-20-7-3-2-4-8-20)19-22(23)30-25(31)12-14-32-15-17-33(18-16-32)24-9-5-6-13-27-24/h2-11,13,19H,12,14-18H2,1H3,(H2,28,29,34)
InChIKeyPUDSBEHTWIMNSL-UHFFFAOYSA-N
XLogP3.98
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
CID 4886323
N-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzenesulfonamide
CID 4910865
N-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]propanamide
CID 4886719
N-[2-[1-methyl-5-(phenylcarbamoylamino)benzimidazol-2-yl]ethyl]propanamide
CID 4890018
2-methyl-N-[1-methyl-2-[2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]ethyl]benzimidazol-5-yl]propanamide
CID 6416755
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methylbenzamide
CID 4888721
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 4888718
N-(1-methylbenzotriazol-5-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 894053
N-(4-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 109030344
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-2-methylpropanamide
CID 4898424
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-2-methoxybenzamide
CID 4887664
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-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea (CID 4902774) is 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea is Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21.
What is the InChIKey of 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
The InChIKey is PUDSBEHTWIMNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-31-23-11-10-21(29-26(34)28-20-7-3-2-4-8-20)19-22(23)30-25(31)12-14-32-15-17-33(18-16-32)24-9-5-6-13-27-24/h2-11,13,19H,12,14-18H2,1H3,(H2,28,29,34).
What are the key properties of 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea?
1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea has a molecular weight of 455.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea is sourced from PubChem (CID 4902774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).