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

C23H27ClN2O4 — CID 16563744

IUPAC4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
SMILESCC(C)C(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H27ClN2O4/c1-15(2)22(17-6-9-19-20(14-17)30-13-3-12-29-19)26-21(27)10-11-25-23(28)16-4-7-18(24)8-5-16/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQZKDEEPVICOOCC-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.13
Rot. Bonds7

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

4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide (PubChem CID 16563744) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
PubChem CID16563744
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
SMILESCC(C)C(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H27ClN2O4/c1-15(2)22(17-6-9-19-20(14-17)30-13-3-12-29-19)26-21(27)10-11-25-23(28)16-4-7-18(24)8-5-16/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyQZKDEEPVICOOCC-UHFFFAOYSA-N
XLogP4.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
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
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 40716125
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490841
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
CID 9114738
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 9258009
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25478783
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide (CID 16563744) is 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide is CC(C)C(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide?
The InChIKey is QZKDEEPVICOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-15(2)22(17-6-9-19-20(14-17)30-13-3-12-29-19)26-21(27)10-11-25-23(28)16-4-7-18(24)8-5-16/h4-9,14-15,22H,3,10-13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide?
4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide has a molecular weight of 430.93 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 16563744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).