(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide

C20H22ClNO3 — CID 60533292

IUPAC(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(CNC(=O)/C=C/c2cccc(C)c2)cc1OC
InChIInChI=1S/C20H22ClNO3/c1-4-25-20-17(21)11-16(12-18(20)24-3)13-22-19(23)9-8-15-7-5-6-14(2)10-15/h5-12H,4,13H2,1-3H3,(H,22,23)/b9-8+
InChIKeyBUJQVMPSBVJKIE-CMDGGOBGSA-N
MW359.85 g/mol
LogP4.39
Rot. Bonds7

About (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide

(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 60533292) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
PubChem CID60533292
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCCOc1c(Cl)cc(CNC(=O)/C=C/c2cccc(C)c2)cc1OC
InChIInChI=1S/C20H22ClNO3/c1-4-25-20-17(21)11-16(12-18(20)24-3)13-22-19(23)9-8-15-7-5-6-14(2)10-15/h5-12H,4,13H2,1-3H3,(H,22,23)/b9-8+
InChIKeyBUJQVMPSBVJKIE-CMDGGOBGSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide
CID 76866265
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55814699
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9342357

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide (CID 60533292) is (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide is CCOc1c(Cl)cc(CNC(=O)/C=C/c2cccc(C)c2)cc1OC.
What is the InChIKey of (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is BUJQVMPSBVJKIE-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-4-25-20-17(21)11-16(12-18(20)24-3)13-22-19(23)9-8-15-7-5-6-14(2)10-15/h5-12H,4,13H2,1-3H3,(H,22,23)/b9-8+.
What are the key properties of (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 359.85 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 60533292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).