1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea

C21H26N4O — CID 92865598

IUPAC1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
SMILESCC[C@H](C)NC(=O)NCCn1c(-c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C21H26N4O/c1-4-16(3)23-21(26)22-13-14-25-19-8-6-5-7-18(19)24-20(25)17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H2,22,23,26)/t16-/m0/s1
InChIKeyGFZAQNSDCZXJGG-INIZCTEOSA-N
MW350.47 g/mol
LogP4.11
Rot. Bonds6

About 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea

1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea (PubChem CID 92865598) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
PubChem CID92865598
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
SMILESCC[C@H](C)NC(=O)NCCn1c(-c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C21H26N4O/c1-4-16(3)23-21(26)22-13-14-25-19-8-6-5-7-18(19)24-20(25)17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H2,22,23,26)/t16-/m0/s1
InChIKeyGFZAQNSDCZXJGG-INIZCTEOSA-N
XLogP4.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea with MolForge

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Related Compounds

1-butan-2-yl-3-[2-[2-(4-methylphenyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53021869
1-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-3-propan-2-ylurea
CID 46286966
4-methyl-N-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]benzamide
CID 53063067
1-[(4-methylphenyl)methyl]-3-[2-(2-phenylbenzimidazol-1-yl)ethyl]urea
CID 46287171
1-(2-fluorophenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 46287017
1-(3-methylphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 20955716
N-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]ethanesulfonamide
CID 53063187
1-(3-methoxyphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 46286976
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738
1-(3-methylbutyl)-2-(4-methylphenyl)benzimidazole
CID 18878798
1-butan-2-yl-3-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propyl]urea
CID 46331623
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111454104

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea (CID 92865598) is 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea is CC[C@H](C)NC(=O)NCCn1c(-c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea?
The InChIKey is GFZAQNSDCZXJGG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O/c1-4-16(3)23-21(26)22-13-14-25-19-8-6-5-7-18(19)24-20(25)17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H2,22,23,26)/t16-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea?
1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea has a molecular weight of 350.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea is sourced from PubChem (CID 92865598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).