4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide

C21H25ClN2O3 — CID 52822791

IUPAC4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
SMILESCCCCN(C)c1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIInChI=1S/C21H25ClN2O3/c1-3-4-10-24(2)16-8-6-15(7-9-16)21(25)23-18-14-20-19(13-17(18)22)26-11-5-12-27-20/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,23,25)
InChIKeyHJMRHAQLKWQBAW-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.99
Rot. Bonds6

About 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide

4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide (PubChem CID 52822791) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
PubChem CID52822791
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
SMILESCCCCN(C)c1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIInChI=1S/C21H25ClN2O3/c1-3-4-10-24(2)16-8-6-15(7-9-16)21(25)23-18-14-20-19(13-17(18)22)26-11-5-12-27-20/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,23,25)
InChIKeyHJMRHAQLKWQBAW-UHFFFAOYSA-N
XLogP4.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 41335427
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfinylbenzamide
CID 51278846
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 18124216
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 34272039
N-(7-chloro-3,4-dihydro-2H-chromen-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414261
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylfuran-2-carboxamide
CID 34277217

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide?
The IUPAC name of 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide (CID 52822791) is 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide.
What is the SMILES notation for 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide?
The canonical SMILES for 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide is CCCCN(C)c1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1.
What is the InChIKey of 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide?
The InChIKey is HJMRHAQLKWQBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-4-10-24(2)16-8-6-15(7-9-16)21(25)23-18-14-20-19(13-17(18)22)26-11-5-12-27-20/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,23,25).
What are the key properties of 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide?
4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide has a molecular weight of 388.90 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide is sourced from PubChem (CID 52822791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).