6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C22H25ClN2O4 — CID 9186397

IUPAC6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C22H25ClN2O4/c1-13-8-14(2)20(15(3)9-13)24-19(26)12-25(4)22(27)16-10-17(23)21-18(11-16)28-6-5-7-29-21/h8-11H,5-7,12H2,1-4H3,(H,24,26)
InChIKeyPPGVPDAPMGJRBN-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.14
Rot. Bonds4

About 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 9186397) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID9186397
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C22H25ClN2O4/c1-13-8-14(2)20(15(3)9-13)24-19(26)12-25(4)22(27)16-10-17(23)21-18(11-16)28-6-5-7-29-21/h8-11H,5-7,12H2,1-4H3,(H,24,26)
InChIKeyPPGVPDAPMGJRBN-UHFFFAOYSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9319042
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 17437337
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9043821
7-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9427980
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27760430
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9428640
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-methoxy-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9374583
4-cyano-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 7478620
3-iodo-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27784015

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 9186397) is 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is PPGVPDAPMGJRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-13-8-14(2)20(15(3)9-13)24-19(26)12-25(4)22(27)16-10-17(23)21-18(11-16)28-6-5-7-29-21/h8-11H,5-7,12H2,1-4H3,(H,24,26).
What are the key properties of 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 9186397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).