N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride

C17H25Cl2N5O2 — CID 119549384

IUPACN-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride
SMILESCC(C(=O)N(C)CC(=O)NCCc1ccc(N)cc1)n1cccn1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-13(22-11-3-9-20-22)17(24)21(2)12-16(23)19-10-8-14-4-6-15(18)7-5-14;;/h3-7,9,11,13H,8,10,12,18H2,1-2H3,(H,19,23);2*1H
InChIKeyYIHZKBLXACKUAO-UHFFFAOYSA-N
MW402.33 g/mol
LogP1.69
Rot. Bonds7

About N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride

N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride (PubChem CID 119549384) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride
PubChem CID119549384
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC NameN-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride
SMILESCC(C(=O)N(C)CC(=O)NCCc1ccc(N)cc1)n1cccn1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-13(22-11-3-9-20-22)17(24)21(2)12-16(23)19-10-8-14-4-6-15(18)7-5-14;;/h3-7,9,11,13H,8,10,12,18H2,1-2H3,(H,19,23);2*1H
InChIKeyYIHZKBLXACKUAO-UHFFFAOYSA-N
XLogP1.69
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-tert-butylphenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 86829297
N-[2-(3-aminopropylamino)-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 119408371
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 86822678
N-methyl-N-[2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoethyl]-2-pyrazol-1-ylpropanamide
CID 86829312
N-[2-[(2,4-dimethylphenyl)methylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 86823431
(3R)-N-(2-phenylethyl)-3-pyrazol-1-ylbutanamide
CID 92708028
N-[2-[3-(aminomethyl)pentan-3-ylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 119571531
N-[2-(dicyclopropylmethylamino)-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 87022204
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride
CID 119668171
N-methyl-N-[2-oxo-2-(piperidin-3-ylmethylamino)ethyl]-2-pyrazol-1-ylpropanamide;dihydrochloride
CID 119463887
N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
CID 60523894
3-[methyl(2-pyrazol-1-ylpropanoyl)amino]propanoic acid
CID 60988614

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride?
The IUPAC name of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride (CID 119549384) is N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride.
What is the SMILES notation for N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride?
The canonical SMILES for N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride is CC(C(=O)N(C)CC(=O)NCCc1ccc(N)cc1)n1cccn1.Cl.Cl.
What is the InChIKey of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride?
The InChIKey is YIHZKBLXACKUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c1-13(22-11-3-9-20-22)17(24)21(2)12-16(23)19-10-8-14-4-6-15(18)7-5-14;;/h3-7,9,11,13H,8,10,12,18H2,1-2H3,(H,19,23);2*1H.
What are the key properties of N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride?
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]-N-methyl-2-pyrazol-1-ylpropanamide;dihydrochloride is sourced from PubChem (CID 119549384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).