N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C21H26N4O — CID 119111957

IUPACN-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCc1ccc(-c2ccc(CNCCc3nnc4n3CCCCC4)o2)cc1
InChIInChI=1S/C21H26N4O/c1-16-6-8-17(9-7-16)19-11-10-18(26-19)15-22-13-12-21-24-23-20-5-3-2-4-14-25(20)21/h6-11,22H,2-5,12-15H2,1H3
InChIKeyGPZNHOFPCGUAJD-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.91
Rot. Bonds6

About N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 119111957) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID119111957
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCc1ccc(-c2ccc(CNCCc3nnc4n3CCCCC4)o2)cc1
InChIInChI=1S/C21H26N4O/c1-16-6-8-17(9-7-16)19-11-10-18(26-19)15-22-13-12-21-24-23-20-5-3-2-4-14-25(20)21/h6-11,22H,2-5,12-15H2,1H3
InChIKeyGPZNHOFPCGUAJD-UHFFFAOYSA-N
XLogP3.91
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine with MolForge

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Related Compounds

2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111245260
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 71905766
2-(1-methyl-1,2,4-triazol-3-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077668
1-(5-phenylfuran-2-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)methanamine
CID 126801465
(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 52910511
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111946
1-(4-methylphenyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039157
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
2-methyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81056328

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 119111957) is N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is Cc1ccc(-c2ccc(CNCCc3nnc4n3CCCCC4)o2)cc1.
What is the InChIKey of N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is GPZNHOFPCGUAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-6-8-17(9-7-16)19-11-10-18(26-19)15-22-13-12-21-24-23-20-5-3-2-4-14-25(20)21/h6-11,22H,2-5,12-15H2,1H3.
What are the key properties of N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 350.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenyl)furan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 119111957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).