1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea

C17H24N4O3 — CID 95133099

IUPAC1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
SMILESCOC[C@@H](O)CN(C)C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H24N4O3/c1-13(19-17(23)20(2)10-16(22)11-24-3)14-4-6-15(7-5-14)21-9-8-18-12-21/h4-9,12-13,16,22H,10-11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1
InChIKeySYYTUNYFBYWJNT-BBRMVZONSA-N
MW332.40 g/mol
LogP1.58
Rot. Bonds7

About 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea

1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea (PubChem CID 95133099) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
PubChem CID95133099
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
SMILESCOC[C@@H](O)CN(C)C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H24N4O3/c1-13(19-17(23)20(2)10-16(22)11-24-3)14-4-6-15(7-5-14)21-9-8-18-12-21/h4-9,12-13,16,22H,10-11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1
InChIKeySYYTUNYFBYWJNT-BBRMVZONSA-N
XLogP1.58
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea with MolForge

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Related Compounds

1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51935240
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
(2R)-2-(2-ethoxyethoxy)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 94796519
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
3-(2,2-difluoroethoxy)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,2-dimethylpropanamide
CID 86818464
3-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-methoxybutan-1-ol
CID 103785496
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-methoxypropan-1-amine
CID 43205176
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-methylpentyl)urea
CID 33385512
methyl 2-hydroxy-2-(4-imidazol-1-ylphenyl)acetate
CID 117335977
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxybutan-2-amine
CID 64603200

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea (CID 95133099) is 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea is COC[C@@H](O)CN(C)C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
The InChIKey is SYYTUNYFBYWJNT-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13(19-17(23)20(2)10-16(22)11-24-3)14-4-6-15(7-5-14)21-9-8-18-12-21/h4-9,12-13,16,22H,10-11H2,1-3H3,(H,19,23)/t13-,16-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea?
1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea has a molecular weight of 332.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-methoxypropyl]-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 95133099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).