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

C22H25FN4O — CID 42954379

IUPAC1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
SMILESCn1ccnc1C(NC(=O)NCCCCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C22H25FN4O/c1-27-15-14-24-21(27)20(18-11-7-12-19(23)16-18)26-22(28)25-13-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,14-16,20H,5-6,10,13H2,1H3,(H2,25,26,28)
InChIKeyPWUHHTRENFAVSV-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.97
Rot. Bonds8

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

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea (PubChem CID 42954379) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
PubChem CID42954379
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
SMILESCn1ccnc1C(NC(=O)NCCCCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C22H25FN4O/c1-27-15-14-24-21(27)20(18-11-7-12-19(23)16-18)26-22(28)25-13-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,14-16,20H,5-6,10,13H2,1H3,(H2,25,26,28)
InChIKeyPWUHHTRENFAVSV-UHFFFAOYSA-N
XLogP3.97
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 167831788
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 51936776
1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936762
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746377
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597992
1-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]urea
CID 96516387
1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758
1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36524692
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea (CID 42954379) is 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea is Cn1ccnc1C(NC(=O)NCCCCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea?
The InChIKey is PWUHHTRENFAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-27-15-14-24-21(27)20(18-11-7-12-19(23)16-18)26-22(28)25-13-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,11-12,14-16,20H,5-6,10,13H2,1H3,(H2,25,26,28).
What are the key properties of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea?
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea has a molecular weight of 380.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 42954379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).