3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide

C20H26ClN3O3 — CID 55903803

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1OC
InChIInChI=1S/C20H26ClN3O3/c1-6-27-20-17(21)9-15(10-18(20)26-5)7-8-19(25)24(14(2)3)13-16-11-22-23(4)12-16/h7-12,14H,6,13H2,1-5H3
InChIKeyYENQMEDSWNRWNJ-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.93
Rot. Bonds8

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide (PubChem CID 55903803) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
PubChem CID55903803
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1OC
InChIInChI=1S/C20H26ClN3O3/c1-6-27-20-17(21)9-15(10-18(20)26-5)7-8-19(25)24(14(2)3)13-16-11-22-23(4)12-16/h7-12,14H,6,13H2,1-5H3
InChIKeyYENQMEDSWNRWNJ-UHFFFAOYSA-N
XLogP3.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846823
(E)-3-(2,3-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636625
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905868
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 94636665
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
2-(2-bromo-4,5-diethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 55903930
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962133

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide (CID 55903803) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide is CCOc1c(Cl)cc(C=CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is YENQMEDSWNRWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-6-27-20-17(21)9-15(10-18(20)26-5)7-8-19(25)24(14(2)3)13-16-11-22-23(4)12-16/h7-12,14H,6,13H2,1-5H3.
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 391.90 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 55903803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).