3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline

C18H21N5O4 — CID 102263409

IUPAC3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline
SMILESCOc1ccc(-n2nnnc2CNc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N5O4/c1-24-14-7-5-13(6-8-14)23-17(20-21-22-23)11-19-12-9-15(25-2)18(27-4)16(10-12)26-3/h5-10,19H,11H2,1-4H3
InChIKeyKSDYNOYDZMVUFC-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.31
Rot. Bonds8

About 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline

3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline (PubChem CID 102263409) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline
PubChem CID102263409
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline
SMILESCOc1ccc(-n2nnnc2CNc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N5O4/c1-24-14-7-5-13(6-8-14)23-17(20-21-22-23)11-19-12-9-15(25-2)18(27-4)16(10-12)26-3/h5-10,19H,11H2,1-4H3
InChIKeyKSDYNOYDZMVUFC-UHFFFAOYSA-N
XLogP2.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627
1-[1-(4-methoxyphenyl)tetrazol-5-yl]propan-2-one
CID 166338434
[1-(4-methoxyphenyl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanol
CID 102263407
1-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62736102
5-(chloromethyl)-1-(3,4,5-trimethoxyphenyl)tetrazole
CID 43247247
1-(3-methoxyphenyl)-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565917
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954
N-[[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736103
N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737780
3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 78882875
1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazol-4-amine
CID 73333291
N-[[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737204

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline (CID 102263409) is 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline is COc1ccc(-n2nnnc2CNc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline?
The InChIKey is KSDYNOYDZMVUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-24-14-7-5-13(6-8-14)23-17(20-21-22-23)11-19-12-9-15(25-2)18(27-4)16(10-12)26-3/h5-10,19H,11H2,1-4H3.
What are the key properties of 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline?
3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline has a molecular weight of 371.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]aniline is sourced from PubChem (CID 102263409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).