3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide

C23H26FNO4 — CID 52780861

IUPAC3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C23H26FNO4/c1-5-13-25(16-17-9-11-19(24)12-10-17)23(26)18-14-20(27-6-2)22(29-8-4)21(15-18)28-7-3/h1,9-12,14-15H,6-8,13,16H2,2-4H3
InChIKeyKIKCFXAIWNITMR-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.30
Rot. Bonds10

About 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide

3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide (PubChem CID 52780861) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
PubChem CID52780861
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C23H26FNO4/c1-5-13-25(16-17-9-11-19(24)12-10-17)23(26)18-14-20(27-6-2)22(29-8-4)21(15-18)28-7-3/h1,9-12,14-15H,6-8,13,16H2,2-4H3
InChIKeyKIKCFXAIWNITMR-UHFFFAOYSA-N
XLogP4.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863
N-[[4-(dimethylamino)phenyl]methyl]-3,4,5-triethoxy-N-ethylbenzamide
CID 55438168
3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
CID 78970389
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
(4-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
CID 86875434
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
CID 52782573
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 41235915
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4,5-triethoxy-N-(4-fluorophenyl)benzamide
CID 43954783
3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 86862975
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide (CID 52780861) is 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide is C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide?
The InChIKey is KIKCFXAIWNITMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-5-13-25(16-17-9-11-19(24)12-10-17)23(26)18-14-20(27-6-2)22(29-8-4)21(15-18)28-7-3/h1,9-12,14-15H,6-8,13,16H2,2-4H3.
What are the key properties of 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide?
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide has a molecular weight of 399.46 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 52780861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).