2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one

C13H23N3O2 — CID 107218181

IUPAC2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCN(CCO)CC1)=C1CNC1
InChIInChI=1S/C13H23N3O2/c1-11(12-9-14-10-12)13(18)16-4-2-3-15(5-6-16)7-8-17/h14,17H,2-10H2,1H3
InChIKeySBRSRYKQDCRNSK-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.57
Rot. Bonds3

About 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one

2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 107218181) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID107218181
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCN(CCO)CC1)=C1CNC1
InChIInChI=1S/C13H23N3O2/c1-11(12-9-14-10-12)13(18)16-4-2-3-15(5-6-16)7-8-17/h14,17H,2-10H2,1H3
InChIKeySBRSRYKQDCRNSK-UHFFFAOYSA-N
XLogP-0.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 116676609
ethyl 4-[2-(azetidin-3-ylidene)propanoyl]piperazine-1-carboxylate
CID 116676852
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
2-[1,4-bis(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol
CID 70808244
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-piperidin-4-ylethanone
CID 107218250
1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one
CID 116677785
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one (CID 107218181) is 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one is CC(C(=O)N1CCCN(CCO)CC1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SBRSRYKQDCRNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-11(12-9-14-10-12)13(18)16-4-2-3-15(5-6-16)7-8-17/h14,17H,2-10H2,1H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one?
2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 253.35 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 107218181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).