2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride

C19H29Cl2N5O — CID 119842665

IUPAC2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
SMILESCNCC(C)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1C.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-13-8-9-15(11-16(13)21-19(25)14(2)12-20-3)18-23-22-17-7-5-4-6-10-24(17)18;;/h8-9,11,14,20H,4-7,10,12H2,1-3H3,(H,21,25);2*1H
InChIKeyRKLSBGNWOTZLHN-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.62
Rot. Bonds5

About 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride

2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride (PubChem CID 119842665) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
PubChem CID119842665
Molecular FormulaC19H29Cl2N5O
Molecular Weight414.38 g/mol
Exact Mass413.17
IUPAC Name2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
SMILESCNCC(C)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1C.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-13-8-9-15(11-16(13)21-19(25)14(2)12-20-3)18-23-22-17-7-5-4-6-10-24(17)18;;/h8-9,11,14,20H,4-7,10,12H2,1-3H3,(H,21,25);2*1H
InChIKeyRKLSBGNWOTZLHN-UHFFFAOYSA-N
XLogP3.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
The IUPAC name of 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride (CID 119842665) is 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride.
What is the SMILES notation for 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
The canonical SMILES for 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride is CNCC(C)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1C.Cl.Cl.
What is the InChIKey of 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
The InChIKey is RKLSBGNWOTZLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2ClH/c1-13-8-9-15(11-16(13)21-19(25)14(2)12-20-3)18-23-22-17-7-5-4-6-10-24(17)18;;/h8-9,11,14,20H,4-7,10,12H2,1-3H3,(H,21,25);2*1H.
What are the key properties of 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 119842665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).