(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide

C25H33N3O2 — CID 93328595

IUPAC(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@@H](C(=O)NCc2ccccc2)CC[C@@H]1c1cccc(C)c1
InChIInChI=1S/C25H33N3O2/c1-3-4-15-26-25(30)28-18-22(24(29)27-17-20-10-6-5-7-11-20)13-14-23(28)21-12-8-9-19(2)16-21/h5-12,16,22-23H,3-4,13-15,17-18H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1
InChIKeyZJHCQGMDGFLUBC-XZOQPEGZSA-N
MW407.56 g/mol
LogP4.57
Rot. Bonds7

About (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide

(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 93328595) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
PubChem CID93328595
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@@H](C(=O)NCc2ccccc2)CC[C@@H]1c1cccc(C)c1
InChIInChI=1S/C25H33N3O2/c1-3-4-15-26-25(30)28-18-22(24(29)27-17-20-10-6-5-7-11-20)13-14-23(28)21-12-8-9-19(2)16-21/h5-12,16,22-23H,3-4,13-15,17-18H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1
InChIKeyZJHCQGMDGFLUBC-XZOQPEGZSA-N
XLogP4.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849662
1-N-benzyl-3-N-[4-(dimethylamino)phenyl]-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42868554
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
3-N-benzyl-1-N-ethyl-3-N-methyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849636
6-(3-methylphenyl)-1-N-propan-2-yl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 42849641
1-N-butyl-6-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 46041651
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
6-(3-methylphenyl)-1-(2-phenylacetyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 46071991
(3R,6S)-6-(3-methylphenyl)-1-(2-phenylacetyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 93001712
(3S,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328137
(3R,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328136
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide (CID 93328595) is (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide is CCCCNC(=O)N1C[C@@H](C(=O)NCc2ccccc2)CC[C@@H]1c1cccc(C)c1.
What is the InChIKey of (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
The InChIKey is ZJHCQGMDGFLUBC-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-3-4-15-26-25(30)28-18-22(24(29)27-17-20-10-6-5-7-11-20)13-14-23(28)21-12-8-9-19(2)16-21/h5-12,16,22-23H,3-4,13-15,17-18H2,1-2H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1.
What are the key properties of (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide?
(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 93328595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).