3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide

C24H28ClN3O4 — CID 55554073

IUPAC3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
SMILESCCOc1c(Cl)cc(C=CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1OC
InChIInChI=1S/C24H28ClN3O4/c1-3-32-23-18(25)13-16(14-21(23)31-2)7-10-22(29)27-19-15-17(24(26)30)8-9-20(19)28-11-5-4-6-12-28/h7-10,13-15H,3-6,11-12H2,1-2H3,(H2,26,30)(H,27,29)
InChIKeyKSVDGBJWRCSWRT-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.49
Rot. Bonds8

About 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide

3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide (PubChem CID 55554073) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
PubChem CID55554073
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
SMILESCCOc1c(Cl)cc(C=CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1OC
InChIInChI=1S/C24H28ClN3O4/c1-3-32-23-18(25)13-16(14-21(23)31-2)7-10-22(29)27-19-15-17(24(26)30)8-9-20(19)28-11-5-4-6-12-28/h7-10,13-15H,3-6,11-12H2,1-2H3,(H2,26,30)(H,27,29)
InChIKeyKSVDGBJWRCSWRT-UHFFFAOYSA-N
XLogP4.49
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide 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

3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614091
4-(2-amino-2-oxoethoxy)-N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-3-chloro-5-methoxybenzamide
CID 24614219
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614118
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
CID 24632180
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 4579015
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 6155213
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide (CID 55554073) is 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide is CCOc1c(Cl)cc(C=CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1OC.
What is the InChIKey of 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide?
The InChIKey is KSVDGBJWRCSWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-3-32-23-18(25)13-16(14-21(23)31-2)7-10-22(29)27-19-15-17(24(26)30)8-9-20(19)28-11-5-4-6-12-28/h7-10,13-15H,3-6,11-12H2,1-2H3,(H2,26,30)(H,27,29).
What are the key properties of 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide?
3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide has a molecular weight of 457.96 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 55554073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).