N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide

C24H29F3N4O2 — CID 21101104

IUPACN-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)NCCCN(CC)CC)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H29F3N4O2/c1-4-31(5-2)13-7-12-28-23(32)16-8-10-18(21(14-16)33-6-3)22-29-19-11-9-17(24(25,26)27)15-20(19)30-22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyHTZDEDNBMSBLAL-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.11
Rot. Bonds10

About N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide

N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide (PubChem CID 21101104) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
PubChem CID21101104
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC NameN-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)NCCCN(CC)CC)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H29F3N4O2/c1-4-31(5-2)13-7-12-28-23(32)16-8-10-18(21(14-16)33-6-3)22-29-19-11-9-17(24(25,26)27)15-20(19)30-22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyHTZDEDNBMSBLAL-UHFFFAOYSA-N
XLogP5.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.11
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

N-(3-aminopropyl)-3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 21101100
N-(2-hydroxyethyl)-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 71731266
3-methyl-N-(3-morpholin-4-ylpropyl)-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 21101111
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
4-(1H-benzo[f]benzimidazol-2-yl)-3-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 21100801
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
N-propan-2-yl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 4915116
N-[5-(diethylamino)pentyl]-3,4-dimethoxybenzamide
CID 110441376
N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide
CID 134445478
methyl 2-[4-(dipropylsulfamoyl)-2-ethoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 70494047

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide (CID 21101104) is N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide is CCOc1cc(C(=O)NCCCN(CC)CC)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
The InChIKey is HTZDEDNBMSBLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-4-31(5-2)13-7-12-28-23(32)16-8-10-18(21(14-16)33-6-3)22-29-19-11-9-17(24(25,26)27)15-20(19)30-22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,28,32)(H,29,30).
What are the key properties of N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide?
N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide has a molecular weight of 462.52 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-ethoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 21101104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).