3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

C21H22ClN3O3 — CID 41419081

IUPAC3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NCc2ccccc2Cn2cccn2)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-3-28-20-18(22)11-17(12-19(20)27-2)21(26)23-13-15-7-4-5-8-16(15)14-25-10-6-9-24-25/h4-12H,3,13-14H2,1-2H3,(H,23,26)
InChIKeyLJARYDHDUSDERZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.92
Rot. Bonds8

About 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 41419081) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID41419081
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NCc2ccccc2Cn2cccn2)cc1OC
InChIInChI=1S/C21H22ClN3O3/c1-3-28-20-18(22)11-17(12-19(20)27-2)21(26)23-13-15-7-4-5-8-16(15)14-25-10-6-9-24-25/h4-12H,3,13-14H2,1-2H3,(H,23,26)
InChIKeyLJARYDHDUSDERZ-UHFFFAOYSA-N
XLogP3.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850512
2-(5-chloro-2-methoxyphenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 17412421
3,4-diethoxy-N-[2-oxo-2-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 35955494
3-chloro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713221
3-chloro-5-methoxy-N-[(2-methoxyphenyl)methyl]-4-propoxybenzamide
CID 26775880
3-chloro-5-ethoxy-N-[(2-methoxyphenyl)methyl]-4-propoxybenzamide
CID 9246200
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850578
4-butoxy-3-chloro-N-[(2-chlorophenyl)methyl]-5-methoxybenzamide
CID 7973201
4-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17483548
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34584460
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 41419081) is 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is CCOc1c(Cl)cc(C(=O)NCc2ccccc2Cn2cccn2)cc1OC.
What is the InChIKey of 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is LJARYDHDUSDERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-28-20-18(22)11-17(12-19(20)27-2)21(26)23-13-15-7-4-5-8-16(15)14-25-10-6-9-24-25/h4-12H,3,13-14H2,1-2H3,(H,23,26).
What are the key properties of 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 399.88 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-methoxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 41419081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).