1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide

C19H23ClN2O4 — CID 49402728

IUPAC1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C19H23ClN2O4/c1-2-7-21-19(24)14-4-3-8-22(11-14)17(23)6-5-13-9-15(20)18-16(10-13)25-12-26-18/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,21,24)/b6-5+
InChIKeyOQHYYMAXEHKJOA-AATRIKPKSA-N
MW378.86 g/mol
LogP2.85
Rot. Bonds5

About 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide

1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide (PubChem CID 49402728) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
PubChem CID49402728
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)C1CCCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C19H23ClN2O4/c1-2-7-21-19(24)14-4-3-8-22(11-14)17(23)6-5-13-9-15(20)18-16(10-13)25-12-26-18/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,21,24)/b6-5+
InChIKeyOQHYYMAXEHKJOA-AATRIKPKSA-N
XLogP2.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.85
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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-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-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971914
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
1-[2-(2,4-dichlorophenoxy)acetyl]-N-propylpiperidine-3-carboxamide
CID 49403003

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide (CID 49402728) is 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)C1CCCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide?
The InChIKey is OQHYYMAXEHKJOA-AATRIKPKSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-2-7-21-19(24)14-4-3-8-22(11-14)17(23)6-5-13-9-15(20)18-16(10-13)25-12-26-18/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,21,24)/b6-5+.
What are the key properties of 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide?
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 49402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).