1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one

C20H30N2O3 — CID 110806705

IUPAC1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc(OCC)c(C)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-4-6-8-19(23)21-11-7-12-22(14-13-21)20(24)17-9-10-18(25-5-2)16(3)15-17/h9-10,15H,4-8,11-14H2,1-3H3
InChIKeyPDPVMENQFIOYPL-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.26
Rot. Bonds6

About 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110806705) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110806705
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2ccc(OCC)c(C)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-4-6-8-19(23)21-11-7-12-22(14-13-21)20(24)17-9-10-18(25-5-2)16(3)15-17/h9-10,15H,4-8,11-14H2,1-3H3
InChIKeyPDPVMENQFIOYPL-UHFFFAOYSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803973
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 86938536
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815280
2-[4-(3-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55376290
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one (CID 110806705) is 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)c2ccc(OCC)c(C)c2)CC1.
What is the InChIKey of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is PDPVMENQFIOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-6-8-19(23)21-11-7-12-22(14-13-21)20(24)17-9-10-18(25-5-2)16(3)15-17/h9-10,15H,4-8,11-14H2,1-3H3.
What are the key properties of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110806705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).