N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide

C19H20BrNO4 — CID 3624725

IUPACN-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2cc3c(cc2Br)OCCCO3)cc1
InChIInChI=1S/C19H20BrNO4/c1-12(21-19(22)13-4-6-14(23-2)7-5-13)15-10-17-18(11-16(15)20)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyBJXAQTNLHVPJLM-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.11
Rot. Bonds4

About N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide

N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide (PubChem CID 3624725) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
PubChem CID3624725
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC NameN-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2cc3c(cc2Br)OCCCO3)cc1
InChIInChI=1S/C19H20BrNO4/c1-12(21-19(22)13-4-6-14(23-2)7-5-13)15-10-17-18(11-16(15)20)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyBJXAQTNLHVPJLM-UHFFFAOYSA-N
XLogP4.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 1008408
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55861969
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51120819
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25237075
4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
CID 56545585
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide (CID 3624725) is N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2cc3c(cc2Br)OCCCO3)cc1.
What is the InChIKey of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide?
The InChIKey is BJXAQTNLHVPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-12(21-19(22)13-4-6-14(23-2)7-5-13)15-10-17-18(11-16(15)20)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide?
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide has a molecular weight of 406.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 3624725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).