1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone

C13H25N3O — CID 103070091

IUPAC1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone
SMILESC=C(CNCC)CN1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H25N3O/c1-4-14-10-12(2)11-15-6-5-7-16(9-8-15)13(3)17/h14H,2,4-11H2,1,3H3
InChIKeyZPAUVKSXHCXAFO-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.71
Rot. Bonds5

About 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 103070091) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone
PubChem CID103070091
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone
SMILESC=C(CNCC)CN1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H25N3O/c1-4-14-10-12(2)11-15-6-5-7-16(9-8-15)13(3)17/h14H,2,4-11H2,1,3H3
InChIKeyZPAUVKSXHCXAFO-UHFFFAOYSA-N
XLogP0.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(ethylaminomethyl)prop-2-enyl]piperazine-1-carboxylate
CID 107877646
N-ethylethanamine;1-piperidin-1-ylethanone
CID 143658502
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
1-[2-(ethylaminomethyl)prop-2-enyl]-3-methylpiperidin-3-ol
CID 103071350
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-[(3,4-dimethylpiperazin-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103070608
1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62839640
N-methyl-2-(pyrrolidin-1-ylmethyl)prop-2-en-1-amine
CID 103068801
1-(azetidin-1-yl)ethanone
CID 14061673
2-(4-acetyl-1,4-diazepan-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 127883264
2-[4-[2-(butan-2-ylamino)acetyl]-1,4-diazepan-1-yl]acetamide
CID 54873506

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone (CID 103070091) is 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone is C=C(CNCC)CN1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZPAUVKSXHCXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-14-10-12(2)11-15-6-5-7-16(9-8-15)13(3)17/h14H,2,4-11H2,1,3H3.
What are the key properties of 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 239.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(ethylaminomethyl)prop-2-enyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 103070091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).