3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide

C21H26Cl2N2O2 — CID 24818264

IUPAC3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2
InChIInChI=1S/C21H26Cl2N2O2/c1-13(26)24-21-9-14-6-15(10-21)8-20(7-14,12-21)19(27)25(2)11-16-4-3-5-17(22)18(16)23/h3-5,14-15H,6-12H2,1-2H3,(H,24,26)
InChIKeyQKTGXUACUXWZQU-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.43
Rot. Bonds4

About 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide

3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide (PubChem CID 24818264) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
PubChem CID24818264
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2
InChIInChI=1S/C21H26Cl2N2O2/c1-13(26)24-21-9-14-6-15(10-21)8-20(7-14,12-21)19(27)25(2)11-16-4-3-5-17(22)18(16)23/h3-5,14-15H,6-12H2,1-2H3,(H,24,26)
InChIKeyQKTGXUACUXWZQU-UHFFFAOYSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
The IUPAC name of 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide (CID 24818264) is 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide is CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2.
What is the InChIKey of 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
The InChIKey is QKTGXUACUXWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2/c1-13(26)24-21-9-14-6-15(10-21)8-20(7-14,12-21)19(27)25(2)11-16-4-3-5-17(22)18(16)23/h3-5,14-15H,6-12H2,1-2H3,(H,24,26).
What are the key properties of 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide has a molecular weight of 409.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 24818264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).