N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide

C21H24ClNO5 — CID 31739725

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-25-17-6-4-14(11-18(17)26-2)5-7-20(24)23-13-15-10-16(22)21-19(12-15)27-8-3-9-28-21/h4,6,10-12H,3,5,7-9,13H2,1-2H3,(H,23,24)
InChIKeyHFKBQQKZRYJAMG-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.77
Rot. Bonds7

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 31739725) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID31739725
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-25-17-6-4-14(11-18(17)26-2)5-7-20(24)23-13-15-10-16(22)21-19(12-15)27-8-3-9-28-21/h4,6,10-12H,3,5,7-9,13H2,1-2H3,(H,23,24)
InChIKeyHFKBQQKZRYJAMG-UHFFFAOYSA-N
XLogP3.77
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 91831785
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9405471
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 38012081
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111059347
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201226
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121490
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide (CID 31739725) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1OC.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is HFKBQQKZRYJAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-25-17-6-4-14(11-18(17)26-2)5-7-20(24)23-13-15-10-16(22)21-19(12-15)27-8-3-9-28-21/h4,6,10-12H,3,5,7-9,13H2,1-2H3,(H,23,24).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 405.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 31739725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).