1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide

C24H26N2O4 — CID 9170572

IUPAC1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H26N2O4/c27-23(10-8-18-7-9-21-22(17-18)30-16-4-15-29-21)26-13-11-19(12-14-26)24(28)25-20-5-2-1-3-6-20/h1-3,5-10,17,19H,4,11-16H2,(H,25,28)/b10-8+
InChIKeyNDNDCBXYHWXNNP-CSKARUKUSA-N
MW406.48 g/mol
LogP3.74
Rot. Bonds4

About 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide

1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 9170572) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID9170572
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H26N2O4/c27-23(10-8-18-7-9-21-22(17-18)30-16-4-15-29-21)26-13-11-19(12-14-26)24(28)25-20-5-2-1-3-6-20/h1-3,5-10,17,19H,4,11-16H2,(H,25,28)/b10-8+
InChIKeyNDNDCBXYHWXNNP-CSKARUKUSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
CID 17397776
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 26978496
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (CID 9170572) is 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is NDNDCBXYHWXNNP-CSKARUKUSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-23(10-8-18-7-9-21-22(17-18)30-16-4-15-29-21)26-13-11-19(12-14-26)24(28)25-20-5-2-1-3-6-20/h1-3,5-10,17,19H,4,11-16H2,(H,25,28)/b10-8+.
What are the key properties of 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 9170572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).