6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C23H26ClN3O5 — CID 17437337

IUPAC6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H26ClN3O5/c1-26(23(29)16-13-19(24)22-20(14-16)31-9-2-10-32-22)15-21(28)25-17-3-5-18(6-4-17)27-7-11-30-12-8-27/h3-6,13-14H,2,7-12,15H2,1H3,(H,25,28)
InChIKeyZPMBETQIOUROGO-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.05
Rot. Bonds5

About 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 17437337) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID17437337
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H26ClN3O5/c1-26(23(29)16-13-19(24)22-20(14-16)31-9-2-10-32-22)15-21(28)25-17-3-5-18(6-4-17)27-7-11-30-12-8-27/h3-6,13-14H,2,7-12,15H2,1H3,(H,25,28)
InChIKeyZPMBETQIOUROGO-UHFFFAOYSA-N
XLogP3.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9186397
3-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4-sulfamoylbenzamide
CID 166330937
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
6-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9319042
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(propanoylamino)benzamide
CID 55833793
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
2-hydroxy-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51143460
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4820768
3-(diethylsulfamoyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 55328562
(2R)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 9409375
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 55328408

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 17437337) is 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is ZPMBETQIOUROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-26(23(29)16-13-19(24)22-20(14-16)31-9-2-10-32-22)15-21(28)25-17-3-5-18(6-4-17)27-7-11-30-12-8-27/h3-6,13-14H,2,7-12,15H2,1H3,(H,25,28).
What are the key properties of 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 17437337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).