(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

C24H33ClN2O4 — CID 55676350

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Cl)c1OC
InChIInChI=1S/C24H33ClN2O4/c1-4-31-21-15-18(14-20(25)23(21)30-3)7-8-22(28)26-12-9-19(10-13-26)24(29)27-11-5-6-17(2)16-27/h7-8,14-15,17,19H,4-6,9-13,16H2,1-3H3/b8-7+
InChIKeyALPIACYQJMVZES-BQYQJAHWSA-N
MW448.99 g/mol
LogP4.26
Rot. Bonds6

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55676350) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID55676350
Molecular FormulaC24H33ClN2O4
Molecular Weight448.99 g/mol
Exact Mass448.21
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Cl)c1OC
InChIInChI=1S/C24H33ClN2O4/c1-4-31-21-15-18(14-20(25)23(21)30-3)7-8-22(28)26-12-9-19(10-13-26)24(29)27-11-5-6-17(2)16-27/h7-8,14-15,17,19H,4-6,9-13,16H2,1-3H3/b8-7+
InChIKeyALPIACYQJMVZES-BQYQJAHWSA-N
XLogP4.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 51942883
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532896
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8972042
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
[1-(3-ethoxy-4-methoxybenzoyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55662274
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268534

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 55676350) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ALPIACYQJMVZES-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-4-31-21-15-18(14-20(25)23(21)30-3)7-8-22(28)26-12-9-19(10-13-26)24(29)27-11-5-6-17(2)16-27/h7-8,14-15,17,19H,4-6,9-13,16H2,1-3H3/b8-7+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 448.99 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55676350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).