1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

C23H28N4O2 — CID 119110935

IUPAC1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
SMILESCOc1cc(CNCc2nnc3n2CCCCC3)c(-c2ccccc2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-28-20-13-18(19(14-21(20)29-2)17-9-5-3-6-10-17)15-24-16-23-26-25-22-11-7-4-8-12-27(22)23/h3,5-6,9-10,13-14,24H,4,7-8,11-12,15-16H2,1-2H3
InChIKeyDFTDKHUDSONWHK-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.98
Rot. Bonds7

About 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine (PubChem CID 119110935) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
PubChem CID119110935
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
SMILESCOc1cc(CNCc2nnc3n2CCCCC3)c(-c2ccccc2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-28-20-13-18(19(14-21(20)29-2)17-9-5-3-6-10-17)15-24-16-23-26-25-22-11-7-4-8-12-27(22)23/h3,5-6,9-10,13-14,24H,4,7-8,11-12,15-16H2,1-2H3
InChIKeyDFTDKHUDSONWHK-UHFFFAOYSA-N
XLogP3.98
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2312758
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025
3-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2317308
5H-s-Triazolo(4,3-a)(1,4)diazepine, 6,7,8,9-tetrahydro-8-methyl-3-(3,4,5-trimethoxyphenyl)-
CID 3079269
5H-s-Triazolo(4,3-d)(1,4)diazepine, 6,7,8,9-tetrahydro-7-methyl-3-(3,4,5-trimethoxyphenyl)-
CID 3079271
7-(1,3-Benzodioxol-5-ylmethyl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42238927
7-(2-fluoro-4-methoxybenzyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 44171281
3-[[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 45825651
1-[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepin-3-yl]methanamine
CID 51047614
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084723
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51084724
3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
CID 51086669

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The IUPAC name of 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine (CID 119110935) is 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine is COc1cc(CNCc2nnc3n2CCCCC3)c(-c2ccccc2)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The InChIKey is DFTDKHUDSONWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-28-20-13-18(19(14-21(20)29-2)17-9-5-3-6-10-17)15-24-16-23-26-25-22-11-7-4-8-12-27(22)23/h3,5-6,9-10,13-14,24H,4,7-8,11-12,15-16H2,1-2H3.
What are the key properties of 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine has a molecular weight of 392.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-phenylphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine is sourced from PubChem (CID 119110935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).