1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea

C23H21FN4O2 — CID 42954456

IUPAC1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1ccccc1F)NC(c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H21FN4O2/c24-18-8-4-5-9-21(18)30-13-12-25-23(29)28-22(16-6-2-1-3-7-16)17-10-11-19-20(14-17)27-15-26-19/h1-11,14-15,22H,12-13H2,(H,26,27)(H2,25,28,29)
InChIKeyVOTHXYNGFAMFEB-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.17
Rot. Bonds7

About 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea

1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea (PubChem CID 42954456) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea
PubChem CID42954456
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea
SMILESO=C(NCCOc1ccccc1F)NC(c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H21FN4O2/c24-18-8-4-5-9-21(18)30-13-12-25-23(29)28-22(16-6-2-1-3-7-16)17-10-11-19-20(14-17)27-15-26-19/h1-11,14-15,22H,12-13H2,(H,26,27)(H2,25,28,29)
InChIKeyVOTHXYNGFAMFEB-UHFFFAOYSA-N
XLogP4.17
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 42883479
1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936759
N-[2-[[3H-benzimidazol-5-yl(phenyl)methyl]amino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 78886875
1-benzhydryl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 41328052
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 86916761
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119840627
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-phenylbutanamide
CID 78876519
N-[3H-benzimidazol-5-yl(phenyl)methyl]cyclobutanecarboxamide
CID 47018726
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78839236
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119840634
N-(3H-benzimidazol-5-ylmethyl)-2-(2-fluorophenoxy)acetamide
CID 110785509
N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 25474476

Frequently Asked Questions

What is the IUPAC name of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea?
The IUPAC name of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea (CID 42954456) is 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea.
What is the SMILES notation for 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea?
The canonical SMILES for 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea is O=C(NCCOc1ccccc1F)NC(c1ccccc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea?
The InChIKey is VOTHXYNGFAMFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-18-8-4-5-9-21(18)30-13-12-25-23(29)28-22(16-6-2-1-3-7-16)17-10-11-19-20(14-17)27-15-26-19/h1-11,14-15,22H,12-13H2,(H,26,27)(H2,25,28,29).
What are the key properties of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea?
1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea has a molecular weight of 404.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[2-(2-fluorophenoxy)ethyl]urea is sourced from PubChem (CID 42954456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).