(E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide

C25H26N2O4 — CID 45069140

IUPAC(E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCCC1
InChIInChI=1S/C25H26N2O4/c28-24(13-11-19-8-4-3-5-9-19)26-21(25(29)27-14-6-1-2-7-15-27)16-20-10-12-22-23(17-20)31-18-30-22/h3-5,8-13,16-17H,1-2,6-7,14-15,18H2,(H,26,28)/b13-11+,21-16-
InChIKeyAEDDAHZSLXHNJS-GQWRFYPMSA-N
MW418.49 g/mol
LogP3.99
Rot. Bonds5

About (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide

(E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide (PubChem CID 45069140) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide
PubChem CID45069140
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCCC1
InChIInChI=1S/C25H26N2O4/c28-24(13-11-19-8-4-3-5-9-19)26-21(25(29)27-14-6-1-2-7-15-27)16-20-10-12-22-23(17-20)31-18-30-22/h3-5,8-13,16-17H,1-2,6-7,14-15,18H2,(H,26,28)/b13-11+,21-16-
InChIKeyAEDDAHZSLXHNJS-GQWRFYPMSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(E)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 2295931
(E)-N-[(Z)-3-oxo-1-phenyl-3-pyrrolidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 155278050
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 5448139
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
N-[1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 2921436
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1308779
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(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)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
CID 57235481

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide (CID 45069140) is (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCCC1.
What is the InChIKey of (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide?
The InChIKey is AEDDAHZSLXHNJS-GQWRFYPMSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-24(13-11-19-8-4-3-5-9-19)26-21(25(29)27-14-6-1-2-7-15-27)16-20-10-12-22-23(17-20)31-18-30-22/h3-5,8-13,16-17H,1-2,6-7,14-15,18H2,(H,26,28)/b13-11+,21-16-.
What are the key properties of (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide?
(E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide has a molecular weight of 418.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-3-(azepan-1-yl)-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 45069140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).