N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride

C16H32ClN3O2 — CID 119761592

IUPACN-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(CNC(=O)C(C)C)C1.Cl
InChIInChI=1S/C16H31N3O2.ClH/c1-11(2)8-14(17)16(21)19-7-5-6-13(10-19)9-18-15(20)12(3)4;/h11-14H,5-10,17H2,1-4H3,(H,18,20);1H/t13?,14-;/m0./s1
InChIKeyJNFWEBKADSFPHH-IJDFPQMLSA-N
MW333.90 g/mol
LogP1.79
Rot. Bonds6

About N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride

N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride (PubChem CID 119761592) has the molecular formula C16H32ClN3O2 and a molecular weight of 333.90 g/mol. Its IUPAC name is N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride
PubChem CID119761592
Molecular FormulaC16H32ClN3O2
Molecular Weight333.90 g/mol
Exact Mass333.22
IUPAC NameN-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(CNC(=O)C(C)C)C1.Cl
InChIInChI=1S/C16H31N3O2.ClH/c1-11(2)8-14(17)16(21)19-7-5-6-13(10-19)9-18-15(20)12(3)4;/h11-14H,5-10,17H2,1-4H3,(H,18,20);1H/t13?,14-;/m0./s1
InChIKeyJNFWEBKADSFPHH-IJDFPQMLSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.90
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]benzamide;hydrochloride
CID 119766235
(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155100
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428
(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 119867618
N-[[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 97011282
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761567
N-[[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]acetamide
CID 96554564
N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]acetamide
CID 96554565
N-[[1-(3-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761565
[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]methylurea
CID 79013238
(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
(2S)-2-amino-4-methyl-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 119885169

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride (CID 119761592) is N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride is CC(C)C[C@H](N)C(=O)N1CCCC(CNC(=O)C(C)C)C1.Cl.
What is the InChIKey of N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride?
The InChIKey is JNFWEBKADSFPHH-IJDFPQMLSA-N. The full InChI is InChI=1S/C16H31N3O2.ClH/c1-11(2)8-14(17)16(21)19-7-5-6-13(10-19)9-18-15(20)12(3)4;/h11-14H,5-10,17H2,1-4H3,(H,18,20);1H/t13?,14-;/m0./s1.
What are the key properties of N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride?
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride has a molecular weight of 333.90 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 119761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).