(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide

C23H32N2O4 — CID 31147623

IUPAC(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C23C[C@@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1OC
InChIInChI=1S/C23H32N2O4/c1-15(26)24-23-11-17-7-18(12-23)10-22(9-17,14-23)21(27)25(2)13-16-5-6-19(28-3)20(8-16)29-4/h5-6,8,17-18H,7,9-14H2,1-4H3,(H,24,26)/t17-,18+,22?,23?
InChIKeyKHMVFCBDGOKWGW-WVKNIADZSA-N
MW400.52 g/mol
LogP3.14
Rot. Bonds6

About (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide

(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide (PubChem CID 31147623) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
PubChem CID31147623
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C23C[C@@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1OC
InChIInChI=1S/C23H32N2O4/c1-15(26)24-23-11-17-7-18(12-23)10-22(9-17,14-23)21(27)25(2)13-16-5-6-19(28-3)20(8-16)29-4/h5-6,8,17-18H,7,9-14H2,1-4H3,(H,24,26)/t17-,18+,22?,23?
InChIKeyKHMVFCBDGOKWGW-WVKNIADZSA-N
XLogP3.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98368644
(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98301308
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide
CID 98214979
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 75460448
3-acetamido-N-[2-(3-methoxyphenoxy)ethyl]adamantane-1-carboxamide
CID 16765908
(5R,7R)-3-(4-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)adamantane-1-carboxamide
CID 98140188
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
N-[(3,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641112
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide (CID 31147623) is (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide is COc1ccc(CN(C)C(=O)C23C[C@@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1OC.
What is the InChIKey of (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide?
The InChIKey is KHMVFCBDGOKWGW-WVKNIADZSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-15(26)24-23-11-17-7-18(12-23)10-22(9-17,14-23)21(27)25(2)13-16-5-6-19(28-3)20(8-16)29-4/h5-6,8,17-18H,7,9-14H2,1-4H3,(H,24,26)/t17-,18+,22?,23?.
What are the key properties of (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide?
(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 31147623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).