4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride

C19H26Cl2N4O2 — CID 119864759

IUPAC4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1.Cl.Cl
InChIInChI=1S/C19H24N4O2.2ClH/c1-19(2,3)16(20)18(25)22-12-13-4-6-14(7-5-13)17(24)23-15-8-10-21-11-9-15;;/h4-11,16H,12,20H2,1-3H3,(H,22,25)(H,21,23,24);2*1H/t16-;;/m1../s1
InChIKeyJDXCRQPBPZUZJO-GGMCWBHBSA-N
MW413.35 g/mol
LogP3.17
Rot. Bonds5

About 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride

4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride (PubChem CID 119864759) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
PubChem CID119864759
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1.Cl.Cl
InChIInChI=1S/C19H24N4O2.2ClH/c1-19(2,3)16(20)18(25)22-12-13-4-6-14(7-5-13)17(24)23-15-8-10-21-11-9-15;;/h4-11,16H,12,20H2,1-3H3,(H,22,25)(H,21,23,24);2*1H/t16-;;/m1../s1
InChIKeyJDXCRQPBPZUZJO-GGMCWBHBSA-N
XLogP3.17
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864763
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119713155
4-[1-amino-3-[(4-methylphenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536660
4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 67536089
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
cobalt;N-pyridin-4-yl-4-[[[4-(pyridin-4-ylcarbamoyl)phenyl]methylamino]methyl]benzamide
CID 59994750
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
4-[[(1-aminocyclopentanecarbonyl)amino]methyl]-N-pyridin-4-ylbenzamide
CID 119864752
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The IUPAC name of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride (CID 119864759) is 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1.Cl.Cl.
What is the InChIKey of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The InChIKey is JDXCRQPBPZUZJO-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H24N4O2.2ClH/c1-19(2,3)16(20)18(25)22-12-13-4-6-14(7-5-13)17(24)23-15-8-10-21-11-9-15;;/h4-11,16H,12,20H2,1-3H3,(H,22,25)(H,21,23,24);2*1H/t16-;;/m1../s1.
What are the key properties of 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride is sourced from PubChem (CID 119864759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).