1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C12H21N3O3 — CID 15538286

IUPAC1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C12H21N3O3/c1-11(16)13-3-2-4-14(6-5-13)12(17)15-7-9-18-10-8-15/h2-10H2,1H3
InChIKeyPDPWSCVAKGHYJV-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.01
Rot. Bonds

About 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 15538286) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID15538286
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C12H21N3O3/c1-11(16)13-3-2-4-14(6-5-13)12(17)15-7-9-18-10-8-15/h2-10H2,1H3
InChIKeyPDPWSCVAKGHYJV-UHFFFAOYSA-N
XLogP-0.01
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Bis(4-morpholinylcarbonyl)-1,4-diazepane
CID 2147527
1-(4-((1,4-Oxazepan-4-yl)methyl)piperazin-1-yl)-2-fluoroethanone
CID 154703107
1-(4-((1,4-Oxazepan-4-yl)methyl)-2-methylpiperazin-1-yl)-2-fluoroethanone
CID 154705364
1-(4-(Difluoro(1,4-oxazepan-4-yl)methyl)piperazin-1-yl)ethanone
CID 154724501
1-(4-((1,4-Oxazepan-4-yl)methyl)-3-methylpiperazin-1-yl)-2-fluoroethanone
CID 154726034
[1,4]Diazepan-1-yl-morpholin-4-yl-methanone
CID 10901032
1,1-Diethyl-3-methyl-3-(3-morpholin-4-ylpropyl)urea
CID 20303045
4-(Morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493956
1-[1-(Morpholine-4-carbonyl)-1,4-diazepan-1-ium-1-yl]ethanone
CID 70035683
1-(Morpholine-4-carbonyl)-1,4-diazepan-5-one
CID 112723149
4-[(4-Methyl-1,4-diazepan-1-yl)methyl]morpholine
CID 140988705
4-(2-methoxyethyl)-N-methyl-N-propylpiperazine-1-carboxamide
CID 155031177

Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 15538286) is 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PDPWSCVAKGHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(16)13-3-2-4-14(6-5-13)12(17)15-7-9-18-10-8-15/h2-10H2,1H3.
What are the key properties of 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 255.32 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 15538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).