1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C22H28N4O2 — CID 172674047

IUPAC1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc(CN(C)Cc2cccnc2)cc1OCCn1nc(C)cc1C
InChIInChI=1S/C22H28N4O2/c1-17-12-18(2)26(24-17)10-11-28-22-13-19(7-8-21(22)27-4)15-25(3)16-20-6-5-9-23-14-20/h5-9,12-14H,10-11,15-16H2,1-4H3
InChIKeyKZPKVSBYSUMPLK-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.61
Rot. Bonds9

About 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 172674047) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID172674047
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCOc1ccc(CN(C)Cc2cccnc2)cc1OCCn1nc(C)cc1C
InChIInChI=1S/C22H28N4O2/c1-17-12-18(2)26(24-17)10-11-28-22-13-19(7-8-21(22)27-4)15-25(3)16-20-6-5-9-23-14-20/h5-9,12-14H,10-11,15-16H2,1-4H3
InChIKeyKZPKVSBYSUMPLK-UHFFFAOYSA-N
XLogP3.61
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-methoxy-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-1,2,4-triazol-1-yl]ethanol
CID 170509641
2-(3,5-dimethylpyrazol-1-yl)-N-[[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 45173757
N-[[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 42480956
6-[2-methoxy-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-4-amine
CID 165425270
1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39423559
1-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine
CID 74237501
[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43122520
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methyl-1-pyridin-3-ylmethanamine
CID 71874191
3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 78804390
1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 42452870
3-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]pyridine
CID 43324725
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,2,6,6-tetramethyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
CID 16677206

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 172674047) is 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is COc1ccc(CN(C)Cc2cccnc2)cc1OCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is KZPKVSBYSUMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-17-12-18(2)26(24-17)10-11-28-22-13-19(7-8-21(22)27-4)15-25(3)16-20-6-5-9-23-14-20/h5-9,12-14H,10-11,15-16H2,1-4H3.
What are the key properties of 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 380.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-4-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 172674047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).