(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride

C17H28Cl2N4O2 — CID 119853476

IUPAC(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride
SMILESCNC(=O)CN1CCC(NC(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H26N4O2.2ClH/c1-19-16(22)12-21-9-7-14(8-10-21)20-17(23)15(18)11-13-5-3-2-4-6-13;;/h2-6,14-15H,7-12,18H2,1H3,(H,19,22)(H,20,23);2*1H/t15-;;/m0../s1
InChIKeyJFEJAHYXYYVGEM-CKUXDGONSA-N
MW391.34 g/mol
LogP0.73
Rot. Bonds6

About (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride

(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119853476) has the molecular formula C17H28Cl2N4O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride
PubChem CID119853476
Molecular FormulaC17H28Cl2N4O2
Molecular Weight391.34 g/mol
Exact Mass390.16
IUPAC Name(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride
SMILESCNC(=O)CN1CCC(NC(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C17H26N4O2.2ClH/c1-19-16(22)12-21-9-7-14(8-10-21)20-17(23)15(18)11-13-5-3-2-4-6-13;;/h2-6,14-15H,7-12,18H2,1H3,(H,19,22)(H,20,23);2*1H/t15-;;/m0../s1
InChIKeyJFEJAHYXYYVGEM-CKUXDGONSA-N
XLogP0.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1-ethylpiperidin-4-yl)-3-phenylpropanamide
CID 61039141
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
2-amino-N-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropanamide;hydrochloride
CID 119276757
2-amino-N-(1-benzylpyrrolidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119831669
2-amino-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-phenylpropanamide
CID 119861342
(2R)-2-amino-N-(1-cyclopropylpiperidin-4-yl)-3-phenylpropanamide
CID 78984552
(2R)-2-amino-N-(1-methylpyrrolidin-3-yl)-3-phenylpropanamide
CID 78985707
2-[4-(benzylamino)piperidin-1-yl]-N-methylacetamide
CID 38056640
(2S)-2-amino-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 14837100
2-amino-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-phenylpropanamide
CID 119868626
(2S)-2-amino-N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 119307382
(2S)-2-amino-N-(1-ethylpiperidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119862385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride (CID 119853476) is (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride is CNC(=O)CN1CCC(NC(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is JFEJAHYXYYVGEM-CKUXDGONSA-N. The full InChI is InChI=1S/C17H26N4O2.2ClH/c1-19-16(22)12-21-9-7-14(8-10-21)20-17(23)15(18)11-13-5-3-2-4-6-13;;/h2-6,14-15H,7-12,18H2,1H3,(H,19,22)(H,20,23);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride?
(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 391.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119853476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).