(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide

C24H29ClN2O3 — CID 26681698

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H29ClN2O3/c1-3-30-24-21(25)15-19(16-22(24)29-2)9-10-23(28)26-20-11-13-27(14-12-20)17-18-7-5-4-6-8-18/h4-10,15-16,20H,3,11-14,17H2,1-2H3,(H,26,28)/b10-9+
InChIKeyYREOKTSJAKREDG-MDZDMXLPSA-N
MW428.96 g/mol
LogP4.54
Rot. Bonds8

About (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide

(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide (PubChem CID 26681698) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
PubChem CID26681698
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H29ClN2O3/c1-3-30-24-21(25)15-19(16-22(24)29-2)9-10-23(28)26-20-11-13-27(14-12-20)17-18-7-5-4-6-8-18/h4-10,15-16,20H,3,11-14,17H2,1-2H3,(H,26,28)/b10-9+
InChIKeyYREOKTSJAKREDG-MDZDMXLPSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.54
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-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43030202
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55814699
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 55979215
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 94717552
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide (CID 26681698) is (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
The InChIKey is YREOKTSJAKREDG-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-3-30-24-21(25)15-19(16-22(24)29-2)9-10-23(28)26-20-11-13-27(14-12-20)17-18-7-5-4-6-8-18/h4-10,15-16,20H,3,11-14,17H2,1-2H3,(H,26,28)/b10-9+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide has a molecular weight of 428.96 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26681698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).