3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide

C22H24ClN3O4 — CID 42925498

IUPAC3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C22H24ClN3O4/c23-17-12-19-20(30-11-5-10-29-19)13-18(17)25-21(27)15-6-4-9-26(14-15)22(28)24-16-7-2-1-3-8-16/h1-3,7-8,12-13,15H,4-6,9-11,14H2,(H,24,28)(H,25,27)
InChIKeyREQKIGGKQXKWDC-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.38
Rot. Bonds3

About 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide

3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide (PubChem CID 42925498) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
PubChem CID42925498
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C22H24ClN3O4/c23-17-12-19-20(30-11-5-10-29-19)13-18(17)25-21(27)15-6-4-9-26(14-15)22(28)24-16-7-2-1-3-8-16/h1-3,7-8,12-13,15H,4-6,9-11,14H2,(H,24,28)(H,25,27)
InChIKeyREQKIGGKQXKWDC-UHFFFAOYSA-N
XLogP4.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide with MolForge

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Related Compounds

(3S)-3-N-(2-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 8865149
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18267750
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
3-N-(2-aminophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide;hydrochloride
CID 119422273
(3S)-3-N-(3-chloro-4-methoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 26586333
(3R)-N-phenyl-1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 34568694
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3S)-3-N-(2,3-dimethylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7206111
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
N-(6-amino-1,3-benzodioxol-5-yl)-1-benzoylpiperidine-3-carboxamide;hydrochloride
CID 119618964
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743

Frequently Asked Questions

What is the IUPAC name of 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide (CID 42925498) is 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
The InChIKey is REQKIGGKQXKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c23-17-12-19-20(30-11-5-10-29-19)13-18(17)25-21(27)15-6-4-9-26(14-15)22(28)24-16-7-2-1-3-8-16/h1-3,7-8,12-13,15H,4-6,9-11,14H2,(H,24,28)(H,25,27).
What are the key properties of 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide has a molecular weight of 429.90 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 42925498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).