3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea

C20H24N4O2 — CID 125174001

IUPAC3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea
SMILESCC(C)[C@@H](CO)N(C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C20H24N4O2/c1-14(2)19(12-25)23(3)20(26)22-15-8-10-16(11-9-15)24-13-21-17-6-4-5-7-18(17)24/h4-11,13-14,19,25H,12H2,1-3H3,(H,22,26)/t19-/m1/s1
InChIKeyDTGQWWXPCULXSW-LJQANCHMSA-N
MW352.44 g/mol
LogP3.51
Rot. Bonds5

About 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea

3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea (PubChem CID 125174001) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea
PubChem CID125174001
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea
SMILESCC(C)[C@@H](CO)N(C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C20H24N4O2/c1-14(2)19(12-25)23(3)20(26)22-15-8-10-16(11-9-15)24-13-21-17-6-4-5-7-18(17)24/h4-11,13-14,19,25H,12H2,1-3H3,(H,22,26)/t19-/m1/s1
InChIKeyDTGQWWXPCULXSW-LJQANCHMSA-N
XLogP3.51
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(benzimidazol-1-yl)phenyl]-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea
CID 125174000
(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-4-methylpentanamide
CID 119834374
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
1-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 24612469
(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 119834362
N-[4-(benzimidazol-1-yl)phenyl]-2-methoxybenzamide
CID 46692672
(Z)-N-[4-(benzimidazol-1-yl)phenyl]-2-methylpent-2-enamide
CID 60553883
methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 60528401
N-[4-(benzimidazol-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 41491570
N-[4-(benzimidazol-1-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78840226
N-[4-(benzimidazol-1-yl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17487112
(2S)-N-[4-(benzimidazol-1-yl)phenyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24513087

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea?
The IUPAC name of 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea (CID 125174001) is 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea?
The canonical SMILES for 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea is CC(C)[C@@H](CO)N(C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea?
The InChIKey is DTGQWWXPCULXSW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14(2)19(12-25)23(3)20(26)22-15-8-10-16(11-9-15)24-13-21-17-6-4-5-7-18(17)24/h4-11,13-14,19,25H,12H2,1-3H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea?
3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea has a molecular weight of 352.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzimidazol-1-yl)phenyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylurea is sourced from PubChem (CID 125174001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).