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

C16H22ClNO4 — CID 60603260

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
SMILESCOCCCCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H22ClNO4/c1-20-6-3-2-5-15(19)18-11-12-9-13(17)16-14(10-12)21-7-4-8-22-16/h9-10H,2-8,11H2,1H3,(H,18,19)
InChIKeyLNXFFBQLXJKEAZ-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.93
Rot. Bonds7

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide (PubChem CID 60603260) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
PubChem CID60603260
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
SMILESCOCCCCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H22ClNO4/c1-20-6-3-2-5-15(19)18-11-12-9-13(17)16-14(10-12)21-7-4-8-22-16/h9-10H,2-8,11H2,1H3,(H,18,19)
InChIKeyLNXFFBQLXJKEAZ-UHFFFAOYSA-N
XLogP2.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 31739725
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide (CID 60603260) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide is COCCCCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide?
The InChIKey is LNXFFBQLXJKEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-20-6-3-2-5-15(19)18-11-12-9-13(17)16-14(10-12)21-7-4-8-22-16/h9-10H,2-8,11H2,1H3,(H,18,19).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide has a molecular weight of 327.81 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-methoxypentanamide is sourced from PubChem (CID 60603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).