1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride

C19H32Cl2N4O2 — CID 119853121

IUPAC1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-13(2)10-17(20)19(25)22-16-5-3-4-14(11-16)12-23-8-6-15(7-9-23)18(21)24;;/h3-5,11,13,15,17H,6-10,12,20H2,1-2H3,(H2,21,24)(H,22,25);2*1H/t17-;;/m0../s1
InChIKeySKDUBSGJENUSEY-RMRYJAPISA-N
MW419.40 g/mol
LogP2.54
Rot. Bonds7

About 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride

1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride (PubChem CID 119853121) has the molecular formula C19H32Cl2N4O2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
PubChem CID119853121
Molecular FormulaC19H32Cl2N4O2
Molecular Weight419.40 g/mol
Exact Mass418.19
IUPAC Name1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-13(2)10-17(20)19(25)22-16-5-3-4-14(11-16)12-23-8-6-15(7-9-23)18(21)24;;/h3-5,11,13,15,17H,6-10,12,20H2,1-2H3,(H2,21,24)(H,22,25);2*1H/t17-;;/m0../s1
InChIKeySKDUBSGJENUSEY-RMRYJAPISA-N
XLogP2.54
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

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CID 119853105
1-[[3-[1-(oxan-4-yl)ethylamino]phenyl]methyl]piperidine-4-carboxamide
CID 86782658
1-[[3-[2-(4-phenylphenoxy)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 60520535
1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768192
1-[[3-[[(2R,3R)-3-propan-2-yloxolane-2-carbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 126801421
1-[[3-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901666
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
CID 119872351
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
1-[[3-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 56504793
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119814666
1-[[3-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768003
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride?
The IUPAC name of 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride (CID 119853121) is 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride is CC(C)C[C@H](N)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1.Cl.Cl.
What is the InChIKey of 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride?
The InChIKey is SKDUBSGJENUSEY-RMRYJAPISA-N. The full InChI is InChI=1S/C19H30N4O2.2ClH/c1-13(2)10-17(20)19(25)22-16-5-3-4-14(11-16)12-23-8-6-15(7-9-23)18(21)24;;/h3-5,11,13,15,17H,6-10,12,20H2,1-2H3,(H2,21,24)(H,22,25);2*1H/t17-;;/m0../s1.
What are the key properties of 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride?
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride has a molecular weight of 419.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119853121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).