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

C21H29N3O3 — CID 43818392

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESC=Cn1cc(CN(Cc2cccc(OC)c2OC)CC2CCCO2)c(C)n1
InChIInChI=1S/C21H29N3O3/c1-5-24-14-18(16(2)22-24)13-23(15-19-9-7-11-27-19)12-17-8-6-10-20(25-3)21(17)26-4/h5-6,8,10,14,19H,1,7,9,11-13,15H2,2-4H3
InChIKeyBYFCGLRDAPHRPN-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.49
Rot. Bonds9

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

N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 43818392) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID43818392
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESC=Cn1cc(CN(Cc2cccc(OC)c2OC)CC2CCCO2)c(C)n1
InChIInChI=1S/C21H29N3O3/c1-5-24-14-18(16(2)22-24)13-23(15-19-9-7-11-27-19)12-17-8-6-10-20(25-3)21(17)26-4/h5-6,8,10,14,19H,1,7,9,11-13,15H2,2-4H3
InChIKeyBYFCGLRDAPHRPN-UHFFFAOYSA-N
XLogP3.49
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954450
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389
N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394
N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672141
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818496
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 43818392) is N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is C=Cn1cc(CN(Cc2cccc(OC)c2OC)CC2CCCO2)c(C)n1.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is BYFCGLRDAPHRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-24-14-18(16(2)22-24)13-23(15-19-9-7-11-27-19)12-17-8-6-10-20(25-3)21(17)26-4/h5-6,8,10,14,19H,1,7,9,11-13,15H2,2-4H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 371.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 43818392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).