N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine

C16H22N4O2 — CID 4752748

IUPACN-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESCOc1ccc(CNc2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C16H22N4O2/c1-21-13-8-7-12(10-14(13)22-2)11-17-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19)
InChIKeyZYFMCBNHBUWDAZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.63
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine

N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (PubChem CID 4752748) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
PubChem CID4752748
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESCOc1ccc(CNc2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C16H22N4O2/c1-21-13-8-7-12(10-14(13)22-2)11-17-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19)
InChIKeyZYFMCBNHBUWDAZ-UHFFFAOYSA-N
XLogP2.63
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine 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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111202735
N-[(2,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
CID 4752695
3-chloro-4-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566161
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039153
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-2-amine
CID 112922785
5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112956396
N-[(3,4-dimethoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
CID 22579591
2-(3,4-dimethoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 26555064
N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508443
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111215190
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (CID 4752748) is N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is COc1ccc(CNc2nnc3n2CCCCC3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The InChIKey is ZYFMCBNHBUWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-21-13-8-7-12(10-14(13)22-2)11-17-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,17,19).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine has a molecular weight of 302.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is sourced from PubChem (CID 4752748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).