N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

C24H27ClN2O4 — CID 55622639

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCCC(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)C2)cc1
InChIInChI=1S/C24H27ClN2O4/c1-16-5-7-18(8-6-16)24(29)27-9-2-4-19(15-27)23(28)26-14-17-12-20(25)22-21(13-17)30-10-3-11-31-22/h5-8,12-13,19H,2-4,9-11,14-15H2,1H3,(H,26,28)
InChIKeyGAUNQKZJFFKIFC-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.98
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 55622639) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
PubChem CID55622639
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCCC(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)C2)cc1
InChIInChI=1S/C24H27ClN2O4/c1-16-5-7-18(8-6-16)24(29)27-9-2-4-19(15-27)23(28)26-14-17-12-20(25)22-21(13-17)30-10-3-11-31-22/h5-8,12-13,19H,2-4,9-11,14-15H2,1H3,(H,26,28)
InChIKeyGAUNQKZJFFKIFC-UHFFFAOYSA-N
XLogP3.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 78867709
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 55509738
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 4876339
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
1-(2-chlorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50804467
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55746666
(3R)-1-(4-methylbenzoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
CID 95190901
1-(4-methylbenzoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
CID 47730082
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18267750
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633523

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide (CID 55622639) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide is Cc1ccc(C(=O)N2CCCC(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)C2)cc1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is GAUNQKZJFFKIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-16-5-7-18(8-6-16)24(29)27-9-2-4-19(15-27)23(28)26-14-17-12-20(25)22-21(13-17)30-10-3-11-31-22/h5-8,12-13,19H,2-4,9-11,14-15H2,1H3,(H,26,28).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 442.94 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 55622639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).