2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

C20H28N2O3 — CID 110611377

IUPAC2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)C3CC3)CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-15(17-6-7-17)20(24)22-11-3-10-21(12-13-22)19(23)14-16-4-8-18(25-2)9-5-16/h4-5,8-9,15,17H,3,6-7,10-14H2,1-2H3
InChIKeyIQASZAIHYRQVTA-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.34
Rot. Bonds5

About 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110611377) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110611377
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)C(C)C3CC3)CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-15(17-6-7-17)20(24)22-11-3-10-21(12-13-22)19(23)14-16-4-8-18(25-2)9-5-16/h4-5,8-9,15,17H,3,6-7,10-14H2,1-2H3
InChIKeyIQASZAIHYRQVTA-UHFFFAOYSA-N
XLogP2.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
1-[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 71783108
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 99185253
2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108544576
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110611377) is 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CC(=O)N2CCCN(C(=O)C(C)C3CC3)CC2)cc1.
What is the InChIKey of 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is IQASZAIHYRQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15(17-6-7-17)20(24)22-11-3-10-21(12-13-22)19(23)14-16-4-8-18(25-2)9-5-16/h4-5,8-9,15,17H,3,6-7,10-14H2,1-2H3.
What are the key properties of 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 344.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110611377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).