(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide

C22H25N3O4 — CID 35067743

IUPAC(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O4/c1-15(16-9-10-19-20(12-16)29-14-28-19)23-21(26)17-6-5-11-25(13-17)22(27)24-18-7-3-2-4-8-18/h2-4,7-10,12,15,17H,5-6,11,13-14H2,1H3,(H,23,26)(H,24,27)/t15-,17+/m1/s1
InChIKeyJYYSGSFXVIGJFM-WBVHZDCISA-N
MW395.46 g/mol
LogP3.54
Rot. Bonds4

About (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide

(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide (PubChem CID 35067743) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
PubChem CID35067743
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O4/c1-15(16-9-10-19-20(12-16)29-14-28-19)23-21(26)17-6-5-11-25(13-17)22(27)24-18-7-3-2-4-8-18/h2-4,7-10,12,15,17H,5-6,11,13-14H2,1H3,(H,23,26)(H,24,27)/t15-,17+/m1/s1
InChIKeyJYYSGSFXVIGJFM-WBVHZDCISA-N
XLogP3.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18143619
(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 40811999
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55500749
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
3-N-[1-[2-(methanesulfonamido)phenyl]ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55962948

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide (CID 35067743) is (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide is C[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
The InChIKey is JYYSGSFXVIGJFM-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(16-9-10-19-20(12-16)29-14-28-19)23-21(26)17-6-5-11-25(13-17)22(27)24-18-7-3-2-4-8-18/h2-4,7-10,12,15,17H,5-6,11,13-14H2,1H3,(H,23,26)(H,24,27)/t15-,17+/m1/s1.
What are the key properties of (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide?
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 35067743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).