3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one

C16H18N2O4 — CID 150934378

IUPAC3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one
SMILESNC1C(=O)NCCCC1C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O4/c17-15-11(2-1-7-18-16(15)20)12(19)5-3-10-4-6-13-14(8-10)22-9-21-13/h3-6,8,11,15H,1-2,7,9,17H2,(H,18,20)
InChIKeyLGSBNVMXDAVMQD-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.85
Rot. Bonds3

About 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one

3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one (PubChem CID 150934378) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one.

Molecular Properties

Compound Name3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one
PubChem CID150934378
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one
SMILESNC1C(=O)NCCCC1C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O4/c17-15-11(2-1-7-18-16(15)20)12(19)5-3-10-4-6-13-14(8-10)22-9-21-13/h3-6,8,11,15H,1-2,7,9,17H2,(H,18,20)
InChIKeyLGSBNVMXDAVMQD-UHFFFAOYSA-N
XLogP0.85
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-methyl-N-piperidin-3-ylprop-2-enamide
CID 77003154
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 155807582
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-(1-aminocyclopentyl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 25151508
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one?
The IUPAC name of 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one (CID 150934378) is 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one.
What is the SMILES notation for 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one?
The canonical SMILES for 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one is NC1C(=O)NCCCC1C(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one?
The InChIKey is LGSBNVMXDAVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c17-15-11(2-1-7-18-16(15)20)12(19)5-3-10-4-6-13-14(8-10)22-9-21-13/h3-6,8,11,15H,1-2,7,9,17H2,(H,18,20).
What are the key properties of 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one?
3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one has a molecular weight of 302.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]azepan-2-one is sourced from PubChem (CID 150934378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).