2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone

C19H29FN2O2 — CID 56893576

IUPAC2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
SMILESCCOCC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C19H29FN2O2/c1-4-24-14-19(23)22-11-5-10-21(18(13-22)15(2)3)12-16-6-8-17(20)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKeyVAGCGABVKXVWNU-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.92
Rot. Bonds6

About 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone

2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone (PubChem CID 56893576) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
PubChem CID56893576
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
SMILESCCOCC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C19H29FN2O2/c1-4-24-14-19(23)22-11-5-10-21(18(13-22)15(2)3)12-16-6-8-17(20)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKeyVAGCGABVKXVWNU-UHFFFAOYSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851908
1-Benzyl-4-(2-methyl-1-methylol-propyl)-1,4-diazepan-5-one
CID 16746533
9-Benzyl-2-[(2,5-difluorophenyl)methyl]-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134809689
N-benzyl-2-ethoxy-N-ethylacetamide
CID 2162886
US10689398, Example 63
CID 129053850
4-[[4-(2-Propan-2-yloxyacetyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 48133112
1-(2,6-Difluoro-3-methylbenzyl)-4-(methoxyacetyl)-1,4-diazepane
CID 50975913
N-isopropyl-2-(2-methoxyethoxy)-N-(3-methylbenzyl)acetamide
CID 50980674
N-[(3,4-difluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 51076668
3-[2-[4-[(2-Fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 53588729
N-[(3-fluorophenyl)methyl]-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 53612295
N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 53625300

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone (CID 56893576) is 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone is CCOCC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
The InChIKey is VAGCGABVKXVWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-4-24-14-19(23)22-11-5-10-21(18(13-22)15(2)3)12-16-6-8-17(20)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3.
What are the key properties of 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone has a molecular weight of 336.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56893576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).