1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea

C18H27N5O — CID 119059522

IUPAC1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1cccc2[nH]c(CCN(C)C(=O)NCCN3CCCC3)nc12
InChIInChI=1S/C18H27N5O/c1-14-6-5-7-15-17(14)21-16(20-15)8-12-22(2)18(24)19-9-13-23-10-3-4-11-23/h5-7H,3-4,8-13H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyKBKWBLZFOSRTKL-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.15
Rot. Bonds6

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

1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 119059522) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID119059522
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1cccc2[nH]c(CCN(C)C(=O)NCCN3CCCC3)nc12
InChIInChI=1S/C18H27N5O/c1-14-6-5-7-15-17(14)21-16(20-15)8-12-22(2)18(24)19-9-13-23-10-3-4-11-23/h5-7H,3-4,8-13H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyKBKWBLZFOSRTKL-UHFFFAOYSA-N
XLogP2.15
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 119059522) is 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea is Cc1cccc2[nH]c(CCN(C)C(=O)NCCN3CCCC3)nc12.
What is the InChIKey of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is KBKWBLZFOSRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-14-6-5-7-15-17(14)21-16(20-15)8-12-22(2)18(24)19-9-13-23-10-3-4-11-23/h5-7H,3-4,8-13H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 329.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 119059522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).