N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide

C19H19F2N3O3 — CID 70705260

IUPACN-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C19H19F2N3O3/c1-2-27-8-7-24-17-6-4-13(10-16(17)23-19(24)26)18(25)22-11-12-3-5-14(20)15(21)9-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyALJCYNOUWMRDRJ-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.57
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide

N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 70705260) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID70705260
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C19H19F2N3O3/c1-2-27-8-7-24-17-6-4-13(10-16(17)23-19(24)26)18(25)22-11-12-3-5-14(20)15(21)9-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyALJCYNOUWMRDRJ-UHFFFAOYSA-N
XLogP2.57
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Droperidol
CID 3168
3,4-Difluoro-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 25105698
3-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1086047
4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
CID 145704745
compound 1 (PMID: 25408830)
CID 1091852
N-(2-morpholinoethyl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzamide
CID 46889057
3-(4-methylanilino)-2-(2-morpholin-4-ylethyl)-3H-isoindol-1-one
CID 9550457
1-[4-(Morpholin-4-ylcarbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1296963
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2161594
N-(1-benzylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 3232131
1-(4-Fluorophenyl)-3-(4-(morpholine-4-carbonyl)phenyl)urea
CID 17298177
1-(3-Fluoro-4-(morpholine-4-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 23729132

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide (CID 70705260) is N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide is CCOCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc(F)c(F)c3)ccc21.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is ALJCYNOUWMRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-2-27-8-7-24-17-6-4-13(10-16(17)23-19(24)26)18(25)22-11-12-3-5-14(20)15(21)9-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide?
N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70705260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).