(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide

C21H26Cl2N2O2 — CID 98301308

IUPAC(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@H](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)/t14-,15-,20?,21?/m0/s1
InChIKeyQKTGXUACUXWZQU-LDSOLPTJSA-N
MW409.36 g/mol
LogP4.43
Rot. Bonds4

About (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide

(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide (PubChem CID 98301308) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
PubChem CID98301308
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@H](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)/t14-,15-,20?,21?/m0/s1
InChIKeyQKTGXUACUXWZQU-LDSOLPTJSA-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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Related Compounds

(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 31147623
(5S,7S)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98368644
(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide
CID 98214979
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
1-(aminomethyl)-N-[(2,3-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 115437487
(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide
CID 52511314
N-[(2,3-dichlorophenyl)methyl]-N-methyl-4-phenyloxane-4-carboxamide
CID 39913975
3-[[2-[(2,3-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294303
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide (CID 98301308) is (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide is CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N(C)Cc1cccc(Cl)c1Cl)(C3)C2.
What is the InChIKey of (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
The InChIKey is QKTGXUACUXWZQU-LDSOLPTJSA-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)/t14-,15-,20?,21?/m0/s1.
What are the key properties of (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide?
(5S,7S)-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 (5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 98301308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).