1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea

C21H31N5O2 — CID 53104167

IUPAC1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
SMILESCC(C)CCNC(=O)N(C)Cc1nc2cc(C(=O)N3CCCC3)ccc2n1C
InChIInChI=1S/C21H31N5O2/c1-15(2)9-10-22-21(28)24(3)14-19-23-17-13-16(7-8-18(17)25(19)4)20(27)26-11-5-6-12-26/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,22,28)
InChIKeyWVPJRFJAQKZXDJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.00
Rot. Bonds6

About 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea

1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea (PubChem CID 53104167) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
PubChem CID53104167
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
SMILESCC(C)CCNC(=O)N(C)Cc1nc2cc(C(=O)N3CCCC3)ccc2n1C
InChIInChI=1S/C21H31N5O2/c1-15(2)9-10-22-21(28)24(3)14-19-23-17-13-16(7-8-18(17)25(19)4)20(27)26-11-5-6-12-26/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,22,28)
InChIKeyWVPJRFJAQKZXDJ-UHFFFAOYSA-N
XLogP3.00
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
The IUPAC name of 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea (CID 53104167) is 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea is CC(C)CCNC(=O)N(C)Cc1nc2cc(C(=O)N3CCCC3)ccc2n1C.
What is the InChIKey of 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
The InChIKey is WVPJRFJAQKZXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15(2)9-10-22-21(28)24(3)14-19-23-17-13-16(7-8-18(17)25(19)4)20(27)26-11-5-6-12-26/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,22,28).
What are the key properties of 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea has a molecular weight of 385.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea is sourced from PubChem (CID 53104167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).