2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide

C22H21ClN2O4 — CID 55957420

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C22H21ClN2O4/c1-3-15-6-4-7-17(10-15)24-20(26)14-25(2)21(27)13-16-11-18(23)22-19(12-16)28-8-5-9-29-22/h1,4,6-7,10-12H,5,8-9,13-14H2,2H3,(H,24,26)
InChIKeyFRBNQUFHZBMOQN-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.12
Rot. Bonds5

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 55957420) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID55957420
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C22H21ClN2O4/c1-3-15-6-4-7-17(10-15)24-20(26)14-25(2)21(27)13-16-11-18(23)22-19(12-16)28-8-5-9-29-22/h1,4,6-7,10-12H,5,8-9,13-14H2,2H3,(H,24,26)
InChIKeyFRBNQUFHZBMOQN-UHFFFAOYSA-N
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55959084
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
CID 55806926
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
CID 31978276
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25163748
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944125
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957424
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-ethynylphenyl)acetamide
CID 51337859
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide (CID 55957420) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide is C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is FRBNQUFHZBMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-3-15-6-4-7-17(10-15)24-20(26)14-25(2)21(27)13-16-11-18(23)22-19(12-16)28-8-5-9-29-22/h1,4,6-7,10-12H,5,8-9,13-14H2,2H3,(H,24,26).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 412.87 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 55957420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).