N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

C18H19ClN2O3 — CID 76866169

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCc2ccc(Cl)nc2)cc1OC
InChIInChI=1S/C18H19ClN2O3/c1-3-24-15-7-4-13(10-16(15)23-2)6-9-18(22)21-12-14-5-8-17(19)20-11-14/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyIQAVRRZUDCYZTF-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.47
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide

N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 76866169) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID76866169
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCc2ccc(Cl)nc2)cc1OC
InChIInChI=1S/C18H19ClN2O3/c1-3-24-15-7-4-13(10-16(15)23-2)6-9-18(22)21-12-14-5-8-17(19)20-11-14/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyIQAVRRZUDCYZTF-UHFFFAOYSA-N
XLogP3.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55744249
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 37312632
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide (CID 76866169) is N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NCc2ccc(Cl)nc2)cc1OC.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is IQAVRRZUDCYZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-3-24-15-7-4-13(10-16(15)23-2)6-9-18(22)21-12-14-5-8-17(19)20-11-14/h4-11H,3,12H2,1-2H3,(H,21,22).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide?
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 346.81 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76866169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).