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

C12H25N3O2 — CID 43251389

IUPAC1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C12H25N3O2/c1-2-17-11-12(16)15-8-4-7-14(9-10-15)6-3-5-13/h2-11,13H2,1H3
InChIKeyGKBIXOPKGJLMSY-UHFFFAOYSA-N
MW243.35 g/mol
LogP-0.09
Rot. Bonds6

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

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone (PubChem CID 43251389) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
PubChem CID43251389
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C12H25N3O2/c1-2-17-11-12(16)15-8-4-7-14(9-10-15)6-3-5-13/h2-11,13H2,1H3
InChIKeyGKBIXOPKGJLMSY-UHFFFAOYSA-N
XLogP-0.09
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-aminobutyl)piperazin-1-yl]-2-ethoxyethanone
CID 43251793
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 63394368
2-ethoxy-1-[4-(2-fluoroethyl)piperazin-1-yl]ethanone
CID 119104737
2-ethoxy-1-(4-propylpiperazin-1-yl)ethanone
CID 60708281
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
4-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]butan-1-one
CID 119843365
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43457106
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethoxyethanone
CID 60712478
2-(2-aminoethoxy)-1-(4-propylpiperazin-1-yl)ethanone
CID 79463496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone (CID 43251389) is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCCN(CCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
The InChIKey is GKBIXOPKGJLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-2-17-11-12(16)15-8-4-7-14(9-10-15)6-3-5-13/h2-11,13H2,1H3.
What are the key properties of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone has a molecular weight of 243.35 g/mol, XLogP of -0.09, 6 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-ethoxyethanone is sourced from PubChem (CID 43251389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).