N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride

C19H29Cl2N5O2 — CID 120603325

IUPACN-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(C)C(=O)Nc1ccccc1C(=O)NCCN.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-12(11-16-13(2)23-24(4)14(16)3)18(25)22-17-8-6-5-7-15(17)19(26)21-10-9-20;;/h5-8,12H,9-11,20H2,1-4H3,(H,21,26)(H,22,25);2*1H
InChIKeyPLZUSUWAXQGQAC-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.39
Rot. Bonds7

About N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride

N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride (PubChem CID 120603325) has the molecular formula C19H29Cl2N5O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride
PubChem CID120603325
Molecular FormulaC19H29Cl2N5O2
Molecular Weight430.38 g/mol
Exact Mass429.17
IUPAC NameN-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(C)C(=O)Nc1ccccc1C(=O)NCCN.Cl.Cl
InChIInChI=1S/C19H27N5O2.2ClH/c1-12(11-16-13(2)23-24(4)14(16)3)18(25)22-17-8-6-5-7-15(17)19(26)21-10-9-20;;/h5-8,12H,9-11,20H2,1-4H3,(H,21,26)(H,22,25);2*1H
InChIKeyPLZUSUWAXQGQAC-UHFFFAOYSA-N
XLogP2.39
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-aminoethylcarbamoyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 120604390
N-(2-amino-2-phenylethyl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119529693
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673429
2-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768025
N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 120603874
N-(2-aminoethyl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 84613589
N-(2-aminoethyl)-2-[2-(3-methylbutoxy)propanoylamino]benzamide
CID 120604319
2-(2-methylbutanoylamino)-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 131908220
4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170957
N-(2-aminoethyl)-2-[[2-[methyl(propan-2-yl)amino]acetyl]amino]benzamide;dihydrochloride
CID 120603824
N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
CID 120604424
N-(2-aminoethyl)-2-(dimethylcarbamoylamino)benzamide
CID 107000060

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride (CID 120603325) is N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride is Cc1nn(C)c(C)c1CC(C)C(=O)Nc1ccccc1C(=O)NCCN.Cl.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride?
The InChIKey is PLZUSUWAXQGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.2ClH/c1-12(11-16-13(2)23-24(4)14(16)3)18(25)22-17-8-6-5-7-15(17)19(26)21-10-9-20;;/h5-8,12H,9-11,20H2,1-4H3,(H,21,26)(H,22,25);2*1H.
What are the key properties of N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride?
N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]benzamide;dihydrochloride is sourced from PubChem (CID 120603325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).