1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea

C20H28N6O — CID 125442968

IUPAC1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
SMILESCc1cc2nc(CN(C)C(=O)N[C@H](c3nccn3C)C(C)C)[nH]c2cc1C
InChIInChI=1S/C20H28N6O/c1-12(2)18(19-21-7-8-25(19)5)24-20(27)26(6)11-17-22-15-9-13(3)14(4)10-16(15)23-17/h7-10,12,18H,11H2,1-6H3,(H,22,23)(H,24,27)/t18-/m0/s1
InChIKeyALSBQMNVTVCKTH-SFHVURJKSA-N
MW368.49 g/mol
LogP3.45
Rot. Bonds5

About 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea

1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea (PubChem CID 125442968) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
PubChem CID125442968
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
SMILESCc1cc2nc(CN(C)C(=O)N[C@H](c3nccn3C)C(C)C)[nH]c2cc1C
InChIInChI=1S/C20H28N6O/c1-12(2)18(19-21-7-8-25(19)5)24-20(27)26(6)11-17-22-15-9-13(3)14(4)10-16(15)23-17/h7-10,12,18H,11H2,1-6H3,(H,22,23)(H,24,27)/t18-/m0/s1
InChIKeyALSBQMNVTVCKTH-SFHVURJKSA-N
XLogP3.45
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea?
The IUPAC name of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea (CID 125442968) is 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea?
The canonical SMILES for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea is Cc1cc2nc(CN(C)C(=O)N[C@H](c3nccn3C)C(C)C)[nH]c2cc1C.
What is the InChIKey of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea?
The InChIKey is ALSBQMNVTVCKTH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N6O/c1-12(2)18(19-21-7-8-25(19)5)24-20(27)26(6)11-17-22-15-9-13(3)14(4)10-16(15)23-17/h7-10,12,18H,11H2,1-6H3,(H,22,23)(H,24,27)/t18-/m0/s1.
What are the key properties of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea?
1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea has a molecular weight of 368.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea is sourced from PubChem (CID 125442968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).