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

C20H27ClN2O4 — CID 32785886

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)N1CCC(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H27ClN2O4/c1-13(2)20(25)23-6-4-15(5-7-23)19(24)22-12-14-10-16(21)18-17(11-14)26-8-3-9-27-18/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24)
InChIKeyKSXAEPJUOOASIN-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.01
Rot. Bonds4

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (PubChem CID 32785886) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
PubChem CID32785886
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)N1CCC(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H27ClN2O4/c1-13(2)20(25)23-6-4-15(5-7-23)19(24)22-12-14-10-16(21)18-17(11-14)26-8-3-9-27-18/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24)
InChIKeyKSXAEPJUOOASIN-UHFFFAOYSA-N
XLogP3.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633523
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-methylbenzoyl)piperidine-3-carboxamide
CID 55622639
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
CID 56807836
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 17419378
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 55509738
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 31740367
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (CID 32785886) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide is CC(C)C(=O)N1CCC(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The InChIKey is KSXAEPJUOOASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-13(2)20(25)23-6-4-15(5-7-23)19(24)22-12-14-10-16(21)18-17(11-14)26-8-3-9-27-18/h10-11,13,15H,3-9,12H2,1-2H3,(H,22,24).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide has a molecular weight of 394.90 g/mol, XLogP of 3.01, 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-(2-methylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 32785886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).