4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide

C16H21ClN2O2 — CID 64864864

IUPAC4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cl)c(NC2C3CCOC3C2(C)C)c1
InChIInChI=1S/C16H21ClN2O2/c1-16(2)13(10-6-7-21-14(10)16)19-12-8-9(15(20)18-3)4-5-11(12)17/h4-5,8,10,13-14,19H,6-7H2,1-3H3,(H,18,20)
InChIKeyIRFNCAMAZVTCLT-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.92
Rot. Bonds3

About 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide

4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide (PubChem CID 64864864) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
PubChem CID64864864
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cl)c(NC2C3CCOC3C2(C)C)c1
InChIInChI=1S/C16H21ClN2O2/c1-16(2)13(10-6-7-21-14(10)16)19-12-8-9(15(20)18-3)4-5-11(12)17/h4-5,8,10,13-14,19H,6-7H2,1-3H3,(H,18,20)
InChIKeyIRFNCAMAZVTCLT-UHFFFAOYSA-N
XLogP2.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide with MolForge

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Related Compounds

N-(2-chloro-5-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864105
N-(2,5-dichlorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865349
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
CID 64865568
4-chloro-N-methyl-3-(thian-4-ylamino)benzamide
CID 43721059
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 125132974
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-fluorophenyl]acetamide
CID 64863306
N-(2,6-dichloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 83076218
N-(2,5-dibromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863321
4-chloro-3-(1-cyclopropylethylamino)-N-methylbenzamide
CID 43721027

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide (CID 64864864) is 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide is CNC(=O)c1ccc(Cl)c(NC2C3CCOC3C2(C)C)c1.
What is the InChIKey of 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide?
The InChIKey is IRFNCAMAZVTCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-16(2)13(10-6-7-21-14(10)16)19-12-8-9(15(20)18-3)4-5-11(12)17/h4-5,8,10,13-14,19H,6-7H2,1-3H3,(H,18,20).
What are the key properties of 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide?
4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide has a molecular weight of 308.81 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 64864864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).