1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea

C16H21FN4O2 — CID 94055737

IUPAC1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C
InChIInChI=1S/C16H21FN4O2/c1-21-10-9-18-15(21)14(12-4-6-13(17)7-5-12)20-16(22)19-8-3-11-23-2/h4-7,9-10,14H,3,8,11H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyKGAGZFWVXPEEOP-AWEZNQCLSA-N
MW320.37 g/mol
LogP1.98
Rot. Bonds7

About 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea

1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea (PubChem CID 94055737) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
PubChem CID94055737
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C
InChIInChI=1S/C16H21FN4O2/c1-21-10-9-18-15(21)14(12-4-6-13(17)7-5-12)20-16(22)19-8-3-11-23-2/h4-7,9-10,14H,3,8,11H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyKGAGZFWVXPEEOP-AWEZNQCLSA-N
XLogP1.98
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 94149099
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
CID 94042521
1-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 42954354
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxybenzamide
CID 46631561
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylbutanamide
CID 51331957
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 25358086
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165
3-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55925130
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95127820
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea (CID 94055737) is 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea is COCCCNC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea?
The InChIKey is KGAGZFWVXPEEOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-21-10-9-18-15(21)14(12-4-6-13(17)7-5-12)20-16(22)19-8-3-11-23-2/h4-7,9-10,14H,3,8,11H2,1-2H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea?
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea has a molecular weight of 320.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 94055737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).