(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

C20H22ClNO3 — CID 9315187

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C20H22ClNO3/c1-4-25-20-17(21)12-15(13-18(20)24-3)10-11-19(23)22-14(2)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H,22,23)/b11-10+/t14-/m1/s1
InChIKeyYCROCTPNUUHKPL-PLSXKVAHSA-N
MW359.85 g/mol
LogP4.64
Rot. Bonds7

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 9315187) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID9315187
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C20H22ClNO3/c1-4-25-20-17(21)12-15(13-18(20)24-3)10-11-19(23)22-14(2)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H,22,23)/b11-10+/t14-/m1/s1
InChIKeyYCROCTPNUUHKPL-PLSXKVAHSA-N
XLogP4.64
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 ≤ 54.64
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

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
CID 55595175
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775732
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 23474166
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 19201958
(E)-3-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498487
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 9315187) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is YCROCTPNUUHKPL-PLSXKVAHSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-4-25-20-17(21)12-15(13-18(20)24-3)10-11-19(23)22-14(2)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H,22,23)/b11-10+/t14-/m1/s1.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 359.85 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 9315187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).