N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine

C26H34ClN3O3 — CID 53363339

IUPACN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine
SMILESCCOc1ccc(OCC(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1
InChIInChI=1S/C26H34ClN3O3/c1-6-32-22-11-13-23(14-12-22)33-18-24(31-5)16-29(4)17-25-19(2)28-30(20(25)3)15-21-9-7-8-10-26(21)27/h7-14,24H,6,15-18H2,1-5H3
InChIKeyXUSHRWKGYJCOBK-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.13
Rot. Bonds12

About N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine (PubChem CID 53363339) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine
PubChem CID53363339
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine
SMILESCCOc1ccc(OCC(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1
InChIInChI=1S/C26H34ClN3O3/c1-6-32-22-11-13-23(14-12-22)33-18-24(31-5)16-29(4)17-25-19(2)28-30(20(25)3)15-21-9-7-8-10-26(21)27/h7-14,24H,6,15-18H2,1-5H3
InChIKeyXUSHRWKGYJCOBK-UHFFFAOYSA-N
XLogP5.13
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine (CID 53363339) is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine is CCOc1ccc(OCC(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine?
The InChIKey is XUSHRWKGYJCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-6-32-22-11-13-23(14-12-22)33-18-24(31-5)16-29(4)17-25-19(2)28-30(20(25)3)15-21-9-7-8-10-26(21)27/h7-14,24H,6,15-18H2,1-5H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine?
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine has a molecular weight of 472.03 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(4-ethoxyphenoxy)-2-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 53363339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).