1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide

C21H24FN5O2 — CID 20975005

IUPAC1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)ncn2CCNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O2/c1-14(2)26-20(28)16-5-8-19-18(11-16)25-13-27(19)10-9-23-21(29)24-12-15-3-6-17(22)7-4-15/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,28)(H2,23,24,29)
InChIKeyFFFHIJGJSRGXQO-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.81
Rot. Bonds7

About 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide

1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 20975005) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID20975005
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)ncn2CCNC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O2/c1-14(2)26-20(28)16-5-8-19-18(11-16)25-13-27(19)10-9-23-21(29)24-12-15-3-6-17(22)7-4-15/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,28)(H2,23,24,29)
InChIKeyFFFHIJGJSRGXQO-UHFFFAOYSA-N
XLogP2.81
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 20974974
N-(3-chloro-2-methylphenyl)-1-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxamide
CID 50849196
1-(4-fluorophenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974888
1-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 119099509
1-[2-(butan-2-ylcarbamoylamino)ethyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 20974967
1-[(4-fluorophenyl)methyl]-3-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]urea
CID 121121395
1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
CID 53121048
N-[2-(benzimidazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47929228
N-[(1-propylbenzimidazol-5-yl)methyl]-4-(trifluoromethyl)benzamide
CID 50844722
1-[(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)ethyl]benzimidazole-5-carboxamide
CID 74930486
1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
CID 154851573
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide (CID 20975005) is 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide is CC(C)NC(=O)c1ccc2c(c1)ncn2CCNC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is FFFHIJGJSRGXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14(2)26-20(28)16-5-8-19-18(11-16)25-13-27(19)10-9-23-21(29)24-12-15-3-6-17(22)7-4-15/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,28)(H2,23,24,29).
What are the key properties of 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 20975005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).