N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

C20H29N3O3 — CID 16672020

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(CN(Cc2cn(C)nc2C)CC2CCCO2)c(OC)c1
InChIInChI=1S/C20H29N3O3/c1-15-17(11-22(2)21-15)13-23(14-19-6-5-9-26-19)12-16-7-8-18(24-3)10-20(16)25-4/h7-8,10-11,19H,5-6,9,12-14H2,1-4H3
InChIKeyKQALLTPDNHXYGZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.93
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 16672020) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID16672020
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(CN(Cc2cn(C)nc2C)CC2CCCO2)c(OC)c1
InChIInChI=1S/C20H29N3O3/c1-15-17(11-22(2)21-15)13-23(14-19-6-5-9-26-19)12-16-7-8-18(24-3)10-20(16)25-4/h7-8,10-11,19H,5-6,9,12-14H2,1-4H3
InChIKeyKQALLTPDNHXYGZ-UHFFFAOYSA-N
XLogP2.93
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 16672020) is N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is COc1ccc(CN(Cc2cn(C)nc2C)CC2CCCO2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is KQALLTPDNHXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15-17(11-22(2)21-15)13-23(14-19-6-5-9-26-19)12-16-7-8-18(24-3)10-20(16)25-4/h7-8,10-11,19H,5-6,9,12-14H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 359.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 16672020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).