4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride

C18H30Cl2N4O2 — CID 119881951

IUPAC4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
SMILESCC(C)(N)C(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-18(2,19)17(24)21-13-14-5-7-15(8-6-14)16(23)20-9-12-22-10-3-4-11-22;;/h5-8H,3-4,9-13,19H2,1-2H3,(H,20,23)(H,21,24);2*1H
InChIKeyGGZPGHJVWLANLD-UHFFFAOYSA-N
MW405.37 g/mol
LogP1.71
Rot. Bonds7

About 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride

4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride (PubChem CID 119881951) has the molecular formula C18H30Cl2N4O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
PubChem CID119881951
Molecular FormulaC18H30Cl2N4O2
Molecular Weight405.37 g/mol
Exact Mass404.17
IUPAC Name4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
SMILESCC(C)(N)C(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-18(2,19)17(24)21-13-14-5-7-15(8-6-14)16(23)20-9-12-22-10-3-4-11-22;;/h5-8H,3-4,9-13,19H2,1-2H3,(H,20,23)(H,21,24);2*1H
InChIKeyGGZPGHJVWLANLD-UHFFFAOYSA-N
XLogP1.71
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120596728
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981
4-[(2-aminopropanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119881976
4-[(2-aminopentanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881963
4-[[[2-amino-4-[4-(2-methoxyethyl)piperazin-1-yl]butanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 167761876
2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 166746759
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120613089
4-methoxy-N-[[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 119882002
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629
N-[[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 166180288
N-[[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]methyl]imidazo[1,2-a]pyrazine-8-carboxamide
CID 86813208

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The IUPAC name of 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride (CID 119881951) is 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride.
What is the SMILES notation for 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The canonical SMILES for 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride is CC(C)(N)C(=O)NCc1ccc(C(=O)NCCN2CCCC2)cc1.Cl.Cl.
What is the InChIKey of 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The InChIKey is GGZPGHJVWLANLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.2ClH/c1-18(2,19)17(24)21-13-14-5-7-15(8-6-14)16(23)20-9-12-22-10-3-4-11-22;;/h5-8H,3-4,9-13,19H2,1-2H3,(H,20,23)(H,21,24);2*1H.
What are the key properties of 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride has a molecular weight of 405.37 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-methylpropanoyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119881951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).