1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone

C11H23N3O2 — CID 61277558

IUPAC1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C11H23N3O2/c1-16-10-11(15)14-7-3-6-13(8-9-14)5-2-4-12/h2-10,12H2,1H3
InChIKeyYOZNNCFOMUEYEH-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.48
Rot. Bonds5

About 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 61277558) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID61277558
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C11H23N3O2/c1-16-10-11(15)14-7-3-6-13(8-9-14)5-2-4-12/h2-10,12H2,1H3
InChIKeyYOZNNCFOMUEYEH-UHFFFAOYSA-N
XLogP-0.48
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
1-[4-(3-aminopropyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 62588731
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
1-[4-(4-aminobutyl)piperazin-1-yl]-2-ethoxyethanone
CID 43251793
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 82032370

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 61277558) is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(CCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is YOZNNCFOMUEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-16-10-11(15)14-7-3-6-13(8-9-14)5-2-4-12/h2-10,12H2,1H3.
What are the key properties of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 229.32 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 61277558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).