1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone

C10H16N2O — CID 60699723

IUPAC1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
SMILESC#CCN1CCCN(C(C)=O)CC1
InChIInChI=1S/C10H16N2O/c1-3-5-11-6-4-7-12(9-8-11)10(2)13/h1H,4-9H2,2H3
InChIKeyNSFAESGIZGJCTH-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.17
Rot. Bonds1

About 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone

1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone (PubChem CID 60699723) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
PubChem CID60699723
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
SMILESC#CCN1CCCN(C(C)=O)CC1
InChIInChI=1S/C10H16N2O/c1-3-5-11-6-4-7-12(9-8-11)10(2)13/h1H,4-9H2,2H3
InChIKeyNSFAESGIZGJCTH-UHFFFAOYSA-N
XLogP0.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
1-[4-[(1-prop-2-ynylpiperidin-4-yl)amino]piperidin-1-yl]ethanone
CID 43791036
1-(azetidin-1-yl)ethanone
CID 14061673
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
2,2,3,3,3-pentafluoro-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 114038095
1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]ethanone
CID 79316912
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
1-(4-pent-4-ynylpiperazin-1-yl)ethanone
CID 115872696
propane;1-pyrrolidin-1-ylethanone
CID 143432619

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone (CID 60699723) is 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone is C#CCN1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is NSFAESGIZGJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-5-11-6-4-7-12(9-8-11)10(2)13/h1H,4-9H2,2H3.
What are the key properties of 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone?
1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 60699723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).