N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

C22H25FN4O3 — CID 44577006

IUPACN-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3/c1-16(17-6-8-18(23)9-7-17)24-21(28)27-20-5-3-2-4-19(20)26(22(27)29)11-10-25-12-14-30-15-13-25/h2-9,16H,10-15H2,1H3,(H,24,28)
InChIKeyCOTDGHSAHNTADR-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.59
Rot. Bonds5

About N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 44577006) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID44577006
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O3/c1-16(17-6-8-18(23)9-7-17)24-21(28)27-20-5-3-2-4-19(20)26(22(27)29)11-10-25-12-14-30-15-13-25/h2-9,16H,10-15H2,1H3,(H,24,28)
InChIKeyCOTDGHSAHNTADR-UHFFFAOYSA-N
XLogP2.59
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (CID 44577006) is N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is CC(NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is COTDGHSAHNTADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-16(17-6-8-18(23)9-7-17)24-21(28)27-20-5-3-2-4-19(20)26(22(27)29)11-10-25-12-14-30-15-13-25/h2-9,16H,10-15H2,1H3,(H,24,28).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44577006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).