(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide

C20H29N3O4 — CID 52510139

IUPAC(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H29N3O4/c1-3-4-9-21-19(24)16-7-5-14(2)23(12-16)20(25)22-11-15-6-8-17-18(10-15)27-13-26-17/h6,8,10,14,16H,3-5,7,9,11-13H2,1-2H3,(H,21,24)(H,22,25)/t14-,16+/m0/s1
InChIKeyXZBQJRHFUSKNMC-GOEBONIOSA-N
MW375.47 g/mol
LogP2.64
Rot. Bonds6

About (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide

(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide (PubChem CID 52510139) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
PubChem CID52510139
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H29N3O4/c1-3-4-9-21-19(24)16-7-5-14(2)23(12-16)20(25)22-11-15-6-8-17-18(10-15)27-13-26-17/h6,8,10,14,16H,3-5,7,9,11-13H2,1-2H3,(H,21,24)(H,22,25)/t14-,16+/m0/s1
InChIKeyXZBQJRHFUSKNMC-GOEBONIOSA-N
XLogP2.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.64
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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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849662
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 46067672
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 26323810
N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 45229982
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide (CID 52510139) is (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide is CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide?
The InChIKey is XZBQJRHFUSKNMC-GOEBONIOSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-4-9-21-19(24)16-7-5-14(2)23(12-16)20(25)22-11-15-6-8-17-18(10-15)27-13-26-17/h6,8,10,14,16H,3-5,7,9,11-13H2,1-2H3,(H,21,24)(H,22,25)/t14-,16+/m0/s1.
What are the key properties of (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide?
(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide has a molecular weight of 375.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 52510139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).