(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

C27H36N2O3 — CID 66726449

IUPAC(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C27H36N2O3/c1-21(2)17-29(19-23-11-12-25-26(16-23)32-15-7-14-31-25)27(30)24-10-6-13-28(20-24)18-22-8-4-3-5-9-22/h3-5,8-9,11-12,16,21,24H,6-7,10,13-15,17-20H2,1-2H3/t24-/m1/s1
InChIKeyDRWLYFBKVYAASI-XMMPIXPASA-N
MW436.60 g/mol
LogP4.74
Rot. Bonds7

About (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 66726449) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID66726449
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C27H36N2O3/c1-21(2)17-29(19-23-11-12-25-26(16-23)32-15-7-14-31-25)27(30)24-10-6-13-28(20-24)18-22-8-4-3-5-9-22/h3-5,8-9,11-12,16,21,24H,6-7,10,13-15,17-20H2,1-2H3/t24-/m1/s1
InChIKeyDRWLYFBKVYAASI-XMMPIXPASA-N
XLogP4.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 58080456
N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide
CID 67856003
4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
1-(2,3-dihydro-1-benzofuran-7-ylmethyl)-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 91086147
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080430
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726118
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
CID 58080401
4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
CID 58080641

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide (CID 66726449) is (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is DRWLYFBKVYAASI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N2O3/c1-21(2)17-29(19-23-11-12-25-26(16-23)32-15-7-14-31-25)27(30)24-10-6-13-28(20-24)18-22-8-4-3-5-9-22/h3-5,8-9,11-12,16,21,24H,6-7,10,13-15,17-20H2,1-2H3/t24-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide?
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 66726449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).