(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride

C37H45ClN4O2 — CID 139707565

IUPAC(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCCN[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C37H44N4O2.ClH/c1-29(42)39-37(34-16-7-4-8-17-34)20-24-41(25-21-37)23-11-22-38-35(36(43)40(2)28-30-12-5-3-6-13-30)27-31-18-19-32-14-9-10-15-33(32)26-31;/h3-10,12-19,26,35,38H,11,20-25,27-28H2,1-2H3,(H,39,42);1H/t35-;/m0./s1
InChIKeyLIRVFGPLKBBVES-XLQCLRHOSA-N
MW613.25 g/mol
LogP5.94
Rot. Bonds12

About (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride

(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride (PubChem CID 139707565) has the molecular formula C37H45ClN4O2 and a molecular weight of 613.25 g/mol. Its IUPAC name is (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride
PubChem CID139707565
Molecular FormulaC37H45ClN4O2
Molecular Weight613.25 g/mol
Exact Mass612.32
IUPAC Name(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCCN[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C37H44N4O2.ClH/c1-29(42)39-37(34-16-7-4-8-17-34)20-24-41(25-21-37)23-11-22-38-35(36(43)40(2)28-30-12-5-3-6-13-30)27-31-18-19-32-14-9-10-15-33(32)26-31;/h3-10,12-19,26,35,38H,11,20-25,27-28H2,1-2H3,(H,39,42);1H/t35-;/m0./s1
InChIKeyLIRVFGPLKBBVES-XLQCLRHOSA-N
XLogP5.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.25
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride (CID 139707565) is (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride is CC(=O)NC1(c2ccccc2)CCN(CCCN[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)Cc2ccccc2)CC1.Cl.
What is the InChIKey of (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride?
The InChIKey is LIRVFGPLKBBVES-XLQCLRHOSA-N. The full InChI is InChI=1S/C37H44N4O2.ClH/c1-29(42)39-37(34-16-7-4-8-17-34)20-24-41(25-21-37)23-11-22-38-35(36(43)40(2)28-30-12-5-3-6-13-30)27-31-18-19-32-14-9-10-15-33(32)26-31;/h3-10,12-19,26,35,38H,11,20-25,27-28H2,1-2H3,(H,39,42);1H/t35-;/m0./s1.
What are the key properties of (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride?
(2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride has a molecular weight of 613.25 g/mol, XLogP of 5.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-acetamido-4-phenylpiperidin-1-yl)propylamino]-N-benzyl-N-methyl-3-naphthalen-2-ylpropanamide;hydrochloride is sourced from PubChem (CID 139707565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).