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

C18H24Cl2N4O2 — CID 119864763

IUPAC4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1.Cl.Cl
InChIInChI=1S/C18H22N4O2.2ClH/c1-12(2)16(19)18(24)21-11-13-3-5-14(6-4-13)17(23)22-15-7-9-20-10-8-15;;/h3-10,12,16H,11,19H2,1-2H3,(H,21,24)(H,20,22,23);2*1H/t16-;;/m0../s1
InChIKeyLLMWYEOXRMSHSO-SQKCAUCHSA-N
MW399.32 g/mol
LogP2.78
Rot. Bonds6

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

4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride (PubChem CID 119864763) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
PubChem CID119864763
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1.Cl.Cl
InChIInChI=1S/C18H22N4O2.2ClH/c1-12(2)16(19)18(24)21-11-13-3-5-14(6-4-13)17(23)22-15-7-9-20-10-8-15;;/h3-10,12,16H,11,19H2,1-2H3,(H,21,24)(H,20,22,23);2*1H/t16-;;/m0../s1
InChIKeyLLMWYEOXRMSHSO-SQKCAUCHSA-N
XLogP2.78
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864759
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
cobalt;N-pyridin-4-yl-4-[[[4-(pyridin-4-ylcarbamoyl)phenyl]methylamino]methyl]benzamide
CID 59994750
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
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
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048
4-N-(4-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047754
N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 90148624

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The IUPAC name of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride (CID 119864763) is 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride is CC(C)[C@H](N)C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1.Cl.Cl.
What is the InChIKey of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The InChIKey is LLMWYEOXRMSHSO-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H22N4O2.2ClH/c1-12(2)16(19)18(24)21-11-13-3-5-14(6-4-13)17(23)22-15-7-9-20-10-8-15;;/h3-10,12,16H,11,19H2,1-2H3,(H,21,24)(H,20,22,23);2*1H/t16-;;/m0../s1.
What are the key properties of 4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride has a molecular weight of 399.32 g/mol, XLogP of 2.78, 6 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-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride is sourced from PubChem (CID 119864763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).