2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride

C16H24Cl2N6O2 — CID 119848887

IUPAC2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
SMILESCC(C)C(N)C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1.Cl.Cl
InChIInChI=1S/C16H22N6O2.2ClH/c1-10(2)14(17)16(24)21-13-6-4-12(5-7-13)20-15(23)11(3)22-9-18-8-19-22;;/h4-11,14H,17H2,1-3H3,(H,20,23)(H,21,24);2*1H
InChIKeyUIHPDDPSPCQFSY-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.24
Rot. Bonds6

About 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride

2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride (PubChem CID 119848887) has the molecular formula C16H24Cl2N6O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
PubChem CID119848887
Molecular FormulaC16H24Cl2N6O2
Molecular Weight403.31 g/mol
Exact Mass402.13
IUPAC Name2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
SMILESCC(C)C(N)C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1.Cl.Cl
InChIInChI=1S/C16H22N6O2.2ClH/c1-10(2)14(17)16(24)21-13-6-4-12(5-7-13)20-15(23)11(3)22-9-18-8-19-22;;/h4-11,14H,17H2,1-3H3,(H,20,23)(H,21,24);2*1H
InChIKeyUIHPDDPSPCQFSY-UHFFFAOYSA-N
XLogP2.24
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride with MolForge

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Related Compounds

N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
CID 43071026
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
CID 154780295
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170
N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
5-bromo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyridine-3-carboxamide
CID 43064394

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride (CID 119848887) is 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride is CC(C)C(N)C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride?
The InChIKey is UIHPDDPSPCQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.2ClH/c1-10(2)14(17)16(24)21-13-6-4-12(5-7-13)20-15(23)11(3)22-9-18-8-19-22;;/h4-11,14H,17H2,1-3H3,(H,20,23)(H,21,24);2*1H.
What are the key properties of 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride?
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride has a molecular weight of 403.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 119848887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).