1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid

C20H27N5O3 — CID 154910515

IUPAC1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid
SMILESCc1cc2nc(CN(C)C(=O)NCCc3cccn3C)[nH]c2cc1C.O=CO
InChIInChI=1S/C19H25N5O.CH2O2/c1-13-10-16-17(11-14(13)2)22-18(21-16)12-24(4)19(25)20-8-7-15-6-5-9-23(15)3;2-1-3/h5-6,9-11H,7-8,12H2,1-4H3,(H,20,25)(H,21,22);1H,(H,2,3)
InChIKeyBTGQTKNJDZBKOA-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.60
Rot. Bonds5

About 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid

1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid (PubChem CID 154910515) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid.

Molecular Properties

Compound Name1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid
PubChem CID154910515
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid
SMILESCc1cc2nc(CN(C)C(=O)NCCc3cccn3C)[nH]c2cc1C.O=CO
InChIInChI=1S/C19H25N5O.CH2O2/c1-13-10-16-17(11-14(13)2)22-18(21-16)12-24(4)19(25)20-8-7-15-6-5-9-23(15)3;2-1-3/h5-6,9-11H,7-8,12H2,1-4H3,(H,20,25)(H,21,22);1H,(H,2,3)
InChIKeyBTGQTKNJDZBKOA-UHFFFAOYSA-N
XLogP2.60
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
CID 125442968
3-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-[(2S)-2-morpholin-4-ylpropyl]urea
CID 125441821
1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 122566230
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 42096470
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-ethenyl-N-methylpyrazole-4-carboxamide
CID 56866793
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 91839392
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 56874874
6-fluoro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1H-benzimidazole-2-carboxamide
CID 46953664
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 1474210
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
CID 91835238
N,1,4,6-tetramethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-oxopyridine-3-carboxamide
CID 50974880

Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid?
The IUPAC name of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid (CID 154910515) is 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid.
What is the SMILES notation for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid?
The canonical SMILES for 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid is Cc1cc2nc(CN(C)C(=O)NCCc3cccn3C)[nH]c2cc1C.O=CO.
What is the InChIKey of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid?
The InChIKey is BTGQTKNJDZBKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.CH2O2/c1-13-10-16-17(11-14(13)2)22-18(21-16)12-24(4)19(25)20-8-7-15-6-5-9-23(15)3;2-1-3/h5-6,9-11H,7-8,12H2,1-4H3,(H,20,25)(H,21,22);1H,(H,2,3).
What are the key properties of 1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid?
1-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid has a molecular weight of 385.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 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-[2-(1-methylpyrrol-2-yl)ethyl]urea;formic acid is sourced from PubChem (CID 154910515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).