(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione

C31H38N2O3 — CID 163764347

IUPAC(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione
SMILESCC(CC(=O)CO)C[C@H](C)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C31H38N2O3/c1-23(20-28(35)22-34)19-24(2)30(36)31(32-27-12-4-3-5-13-27)15-17-33(18-16-31)21-26-11-8-10-25-9-6-7-14-29(25)26/h3-14,23-24,32,34H,15-22H2,1-2H3/t23?,24-/m0/s1
InChIKeyMAYQVSXTZLDNJB-CGAIIQECSA-N
MW486.66 g/mol
LogP5.47
Rot. Bonds11

About (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione

(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione (PubChem CID 163764347) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione.

Molecular Properties

Compound Name(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione
PubChem CID163764347
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione
SMILESCC(CC(=O)CO)C[C@H](C)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C31H38N2O3/c1-23(20-28(35)22-34)19-24(2)30(36)31(32-27-12-4-3-5-13-27)15-17-33(18-16-31)21-26-11-8-10-25-9-6-7-14-29(25)26/h3-14,23-24,32,34H,15-22H2,1-2H3/t23?,24-/m0/s1
InChIKeyMAYQVSXTZLDNJB-CGAIIQECSA-N
XLogP5.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate
CID 146648671
4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide;4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carboxylic acid;ethane-1,2-diol
CID 159048544
2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid
CID 126697747
amino-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanol
CID 146648697
(2R)-2-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 119834679
3-amino-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834694
4-anilino-1-[(2-fluorophenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155879946
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
4-anilino-1-[(2-methoxyphenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155878897
[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]oxetan-3-yl]methanol
CID 111976536

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione?
The IUPAC name of (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione (CID 163764347) is (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione.
What is the SMILES notation for (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione?
The canonical SMILES for (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione is CC(CC(=O)CO)C[C@H](C)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione?
The InChIKey is MAYQVSXTZLDNJB-CGAIIQECSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-23(20-28(35)22-34)19-24(2)30(36)31(32-27-12-4-3-5-13-27)15-17-33(18-16-31)21-26-11-8-10-25-9-6-7-14-29(25)26/h3-14,23-24,32,34H,15-22H2,1-2H3/t23?,24-/m0/s1.
What are the key properties of (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione?
(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione has a molecular weight of 486.66 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione is sourced from PubChem (CID 163764347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).