1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone

C11H22N2O3 — CID 66221900

IUPAC1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESCOC(CN1CCCN(C(C)=O)CC1)OC
InChIInChI=1S/C11H22N2O3/c1-10(14)13-6-4-5-12(7-8-13)9-11(15-2)16-3/h11H,4-9H2,1-3H3
InChIKeyQCZCCOBRNFCGHY-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.16
Rot. Bonds4

About 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 66221900) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID66221900
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESCOC(CN1CCCN(C(C)=O)CC1)OC
InChIInChI=1S/C11H22N2O3/c1-10(14)13-6-4-5-12(7-8-13)9-11(15-2)16-3/h11H,4-9H2,1-3H3
InChIKeyQCZCCOBRNFCGHY-UHFFFAOYSA-N
XLogP0.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
CID 95357999
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
1-(azetidin-1-yl)ethanone
CID 14061673
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethanol
CID 66222329
1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
CID 60699723
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone (CID 66221900) is 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone is COC(CN1CCCN(C(C)=O)CC1)OC.
What is the InChIKey of 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QCZCCOBRNFCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-10(14)13-6-4-5-12(7-8-13)9-11(15-2)16-3/h11H,4-9H2,1-3H3.
What are the key properties of 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 230.31 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 66221900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).