3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide

C18H22Cl2N2O3 — CID 102554677

IUPAC3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide
SMILESCN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H22Cl2N2O3/c1-18(2)15(11-6-7-25-16(11)18)22(3)14(23)9-21-17(24)10-4-5-12(19)13(20)8-10/h4-5,8,11,15-16H,6-7,9H2,1-3H3,(H,21,24)
InChIKeyXWNSEMFEYYFBKI-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.00
Rot. Bonds4

About 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide (PubChem CID 102554677) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide
PubChem CID102554677
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Name3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide
SMILESCN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H22Cl2N2O3/c1-18(2)15(11-6-7-25-16(11)18)22(3)14(23)9-21-17(24)10-4-5-12(19)13(20)8-10/h4-5,8,11,15-16H,6-7,9H2,1-3H3,(H,21,24)
InChIKeyXWNSEMFEYYFBKI-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 86907623
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561357
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 129427344
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 27666006
4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
CID 64864864
3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 95635233
3,4-dichloro-N-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]benzamide
CID 86908282
N-[2-[(3-amino-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119653613
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
CID 99810174
3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180754
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-fluorophenyl)-N-methyltriazole-4-carboxamide
CID 124734264

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide (CID 102554677) is 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide is CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C1C2CCOC2C1(C)C.
What is the InChIKey of 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide?
The InChIKey is XWNSEMFEYYFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3/c1-18(2)15(11-6-7-25-16(11)18)22(3)14(23)9-21-17(24)10-4-5-12(19)13(20)8-10/h4-5,8,11,15-16H,6-7,9H2,1-3H3,(H,21,24).
What are the key properties of 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide has a molecular weight of 385.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 102554677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).