1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one

C16H17NO3 — CID 175364449

IUPAC1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
SMILESNC1(C(=O)C=CC=Cc2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C16H17NO3/c17-16(8-3-9-16)15(18)5-2-1-4-12-6-7-13-14(10-12)20-11-19-13/h1-2,4-7,10H,3,8-9,11,17H2
InChIKeyXKTBFALGGWVXMT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.44
Rot. Bonds4

About 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one

1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one (PubChem CID 175364449) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
PubChem CID175364449
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
SMILESNC1(C(=O)C=CC=Cc2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C16H17NO3/c17-16(8-3-9-16)15(18)5-2-1-4-12-6-7-13-14(10-12)20-11-19-13/h1-2,4-7,10H,3,8-9,11,17H2
InChIKeyXKTBFALGGWVXMT-UHFFFAOYSA-N
XLogP2.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 25151508
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 98043226

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one?
The IUPAC name of 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one (CID 175364449) is 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one.
What is the SMILES notation for 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one?
The canonical SMILES for 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one is NC1(C(=O)C=CC=Cc2ccc3c(c2)OCO3)CCC1.
What is the InChIKey of 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one?
The InChIKey is XKTBFALGGWVXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c17-16(8-3-9-16)15(18)5-2-1-4-12-6-7-13-14(10-12)20-11-19-13/h1-2,4-7,10H,3,8-9,11,17H2.
What are the key properties of 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one?
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one has a molecular weight of 271.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 175364449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).