2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride

C19H29Cl2N5O — CID 120670059

IUPAC2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride
SMILESCc1ccc(C(N)C(=O)NCCCc2nnc3n2CCCCC3)cc1.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-14-8-10-15(11-9-14)18(20)19(25)21-12-5-7-17-23-22-16-6-3-2-4-13-24(16)17;;/h8-11,18H,2-7,12-13,20H2,1H3,(H,21,25);2*1H
InChIKeyQPLKBPFHNYSQRM-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.91
Rot. Bonds6

About 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride

2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride (PubChem CID 120670059) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride
PubChem CID120670059
Molecular FormulaC19H29Cl2N5O
Molecular Weight414.38 g/mol
Exact Mass413.17
IUPAC Name2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride
SMILESCc1ccc(C(N)C(=O)NCCCc2nnc3n2CCCCC3)cc1.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-14-8-10-15(11-9-14)18(20)19(25)21-12-5-7-17-23-22-16-6-3-2-4-13-24(16)17;;/h8-11,18H,2-7,12-13,20H2,1H3,(H,21,25);2*1H
InChIKeyQPLKBPFHNYSQRM-UHFFFAOYSA-N
XLogP2.91
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 119872048
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111622443
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065
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
2-amino-N-[2-(azepan-1-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 106151650
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110798
2-amino-2-(4-methylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 120669404
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
4-(2-amino-2-oxoethoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110797
1-tert-butyl-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrazole-4-carboxamide
CID 136530008
2-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 120669537

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride?
The IUPAC name of 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride (CID 120670059) is 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride is Cc1ccc(C(N)C(=O)NCCCc2nnc3n2CCCCC3)cc1.Cl.Cl.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride?
The InChIKey is QPLKBPFHNYSQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2ClH/c1-14-8-10-15(11-9-14)18(20)19(25)21-12-5-7-17-23-22-16-6-3-2-4-13-24(16)17;;/h8-11,18H,2-7,12-13,20H2,1H3,(H,21,25);2*1H.
What are the key properties of 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride?
2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]acetamide;dihydrochloride is sourced from PubChem (CID 120670059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).