1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one

C18H26N2O3 — CID 134061684

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C18H26N2O3/c1-3-23-17-8-5-4-7-16(17)9-10-18(22)20-12-6-11-19(13-14-20)15(2)21/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyQACXRKXXWHITLJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one (PubChem CID 134061684) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
PubChem CID134061684
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C18H26N2O3/c1-3-23-17-8-5-4-7-16(17)9-10-18(22)20-12-6-11-19(13-14-20)15(2)21/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyQACXRKXXWHITLJ-UHFFFAOYSA-N
XLogP2.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55685306
3-(2-ethoxyphenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95758962
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134060202
3-(2-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490352
3-(2-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403578
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 121197452
2-[4-[3-(2-ethoxyphenyl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749262
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421333
(2S)-1-[3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 124683442
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one;hydrochloride
CID 120808590

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one (CID 134061684) is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one is CCOc1ccccc1CCC(=O)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one?
The InChIKey is QACXRKXXWHITLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-23-17-8-5-4-7-16(17)9-10-18(22)20-12-6-11-19(13-14-20)15(2)21/h4-5,7-8H,3,6,9-14H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one has a molecular weight of 318.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 134061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).