3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide

C25H31N3O3 — CID 19467140

IUPAC3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
SMILESCCn1ncc(C(C)NC(=O)c2ccc(OC)c(COc3cc(C)ccc3C)c2)c1C
InChIInChI=1S/C25H31N3O3/c1-7-28-19(5)22(14-26-28)18(4)27-25(29)20-10-11-23(30-6)21(13-20)15-31-24-12-16(2)8-9-17(24)3/h8-14,18H,7,15H2,1-6H3,(H,27,29)
InChIKeyBJUKPKLHZZGEOO-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.91
Rot. Bonds8

About 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide

3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide (PubChem CID 19467140) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
PubChem CID19467140
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
SMILESCCn1ncc(C(C)NC(=O)c2ccc(OC)c(COc3cc(C)ccc3C)c2)c1C
InChIInChI=1S/C25H31N3O3/c1-7-28-19(5)22(14-26-28)18(4)27-25(29)20-10-11-23(30-6)21(13-20)15-31-24-12-16(2)8-9-17(24)3/h8-14,18H,7,15H2,1-6H3,(H,27,29)
InChIKeyBJUKPKLHZZGEOO-UHFFFAOYSA-N
XLogP4.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467120
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19290435
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19323074
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19467077
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410996
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19283421
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 19405069
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569326
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19282019
3-[(2,5-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456382
4-methoxy-3-[(4-methylphenoxy)methyl]-N-(1-phenylethyl)benzamide
CID 133150012

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide (CID 19467140) is 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide is CCn1ncc(C(C)NC(=O)c2ccc(OC)c(COc3cc(C)ccc3C)c2)c1C.
What is the InChIKey of 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide?
The InChIKey is BJUKPKLHZZGEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-7-28-19(5)22(14-26-28)18(4)27-25(29)20-10-11-23(30-6)21(13-20)15-31-24-12-16(2)8-9-17(24)3/h8-14,18H,7,15H2,1-6H3,(H,27,29).
What are the key properties of 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide?
3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide has a molecular weight of 421.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 19467140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).