2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

C20H21Cl2NO3 — CID 16563714

IUPAC2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
SMILESCC(C)C(NC(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H21Cl2NO3/c1-12(2)19(23-20(24)15-11-14(21)5-6-16(15)22)13-4-7-17-18(10-13)26-9-3-8-25-17/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyGJQHULWCDSIVDM-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.28
Rot. Bonds4

About 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (PubChem CID 16563714) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
PubChem CID16563714
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
SMILESCC(C)C(NC(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H21Cl2NO3/c1-12(2)19(23-20(24)15-11-14(21)5-6-16(15)22)13-4-7-17-18(10-13)26-9-3-8-25-17/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyGJQHULWCDSIVDM-UHFFFAOYSA-N
XLogP5.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 55387773
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 9257723
4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
CID 16563744
5-[benzyl(methyl)sulfamoyl]-2-chloro-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 98383347
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
CID 9114738
4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16563708
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637382
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8637387

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (CID 16563714) is 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is CC(C)C(NC(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
The InChIKey is GJQHULWCDSIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-12(2)19(23-20(24)15-11-14(21)5-6-16(15)22)13-4-7-17-18(10-13)26-9-3-8-25-17/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide has a molecular weight of 394.30 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is sourced from PubChem (CID 16563714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).