1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea

C20H22N4O — CID 51928394

IUPAC1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
SMILESC[C@H](NC(=O)N(C)Cc1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H22N4O/c1-16(18-8-10-19(11-9-18)24-13-12-21-15-24)22-20(25)23(2)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyMGAFNBPISQBQBA-INIZCTEOSA-N
MW334.42 g/mol
LogP3.77
Rot. Bonds5

About 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea

1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea (PubChem CID 51928394) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
PubChem CID51928394
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
SMILESC[C@H](NC(=O)N(C)Cc1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H22N4O/c1-16(18-8-10-19(11-9-18)24-13-12-21-15-24)22-20(25)23(2)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyMGAFNBPISQBQBA-INIZCTEOSA-N
XLogP3.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51935240
3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95969130
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 95133099
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
1-benzyl-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 47253391
1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78871257
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18112943
N-[(1S)-3-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082924

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea (CID 51928394) is 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea is C[C@H](NC(=O)N(C)Cc1ccccc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
The InChIKey is MGAFNBPISQBQBA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O/c1-16(18-8-10-19(11-9-18)24-13-12-21-15-24)22-20(25)23(2)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea has a molecular weight of 334.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 51928394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).