1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea

C22H34N6O — CID 122558060

IUPAC1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
SMILESCc1cccc2[nH]c(CCN(C)C(=O)NCC3(CN4CCN(C)CC4)CC3)nc12
InChIInChI=1S/C22H34N6O/c1-17-5-4-6-18-20(17)25-19(24-18)7-10-27(3)21(29)23-15-22(8-9-22)16-28-13-11-26(2)12-14-28/h4-6H,7-16H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyZBHCUHCILHMSDB-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.08
Rot. Bonds7

About 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea

1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea (PubChem CID 122558060) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
PubChem CID122558060
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
SMILESCc1cccc2[nH]c(CCN(C)C(=O)NCC3(CN4CCN(C)CC4)CC3)nc12
InChIInChI=1S/C22H34N6O/c1-17-5-4-6-18-20(17)25-19(24-18)7-10-27(3)21(29)23-15-22(8-9-22)16-28-13-11-26(2)12-14-28/h4-6H,7-16H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyZBHCUHCILHMSDB-UHFFFAOYSA-N
XLogP2.08
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The IUPAC name of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea (CID 122558060) is 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The canonical SMILES for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea is Cc1cccc2[nH]c(CCN(C)C(=O)NCC3(CN4CCN(C)CC4)CC3)nc12.
What is the InChIKey of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The InChIKey is ZBHCUHCILHMSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-17-5-4-6-18-20(17)25-19(24-18)7-10-27(3)21(29)23-15-22(8-9-22)16-28-13-11-26(2)12-14-28/h4-6H,7-16H2,1-3H3,(H,23,29)(H,24,25).
What are the key properties of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea has a molecular weight of 398.56 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea is sourced from PubChem (CID 122558060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).