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

C20H31Cl2N5O — CID 119872048

IUPAC3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride
SMILESCC(C(=O)NCCCc1nnc2n1CCCCC2)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-15(19(21)16-9-4-2-5-10-16)20(26)22-13-8-12-18-24-23-17-11-6-3-7-14-25(17)18;;/h2,4-5,9-10,15,19H,3,6-8,11-14,21H2,1H3,(H,22,26);2*1H
InChIKeyCORDENGHHZDWDX-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.23
Rot. Bonds7

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

3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride (PubChem CID 119872048) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride
PubChem CID119872048
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride
SMILESCC(C(=O)NCCCc1nnc2n1CCCCC2)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C20H29N5O.2ClH/c1-15(19(21)16-9-4-2-5-10-16)20(26)22-13-8-12-18-24-23-17-11-6-3-7-14-25(17)18;;/h2,4-5,9-10,15,19H,3,6-8,11-14,21H2,1H3,(H,22,26);2*1H
InChIKeyCORDENGHHZDWDX-UHFFFAOYSA-N
XLogP3.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.23
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

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
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
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635703
(2S,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635701
3-amino-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119889914
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-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111010906
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-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110948920

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride (CID 119872048) is 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride is CC(C(=O)NCCCc1nnc2n1CCCCC2)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride?
The InChIKey is CORDENGHHZDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.2ClH/c1-15(19(21)16-9-4-2-5-10-16)20(26)22-13-8-12-18-24-23-17-11-6-3-7-14-25(17)18;;/h2,4-5,9-10,15,19H,3,6-8,11-14,21H2,1H3,(H,22,26);2*1H.
What are the key properties of 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride?
3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride has a molecular weight of 428.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide;dihydrochloride is sourced from PubChem (CID 119872048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).