N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide

C20H27N5O3 — CID 75584116

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2NNNC2Nc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C20H27N5O3/c1-12-5-7-15(9-13(12)2)22-19-18(23-25-24-19)20(26)21-11-14-6-8-16(27-3)17(10-14)28-4/h5-10,18-19,22-25H,11H2,1-4H3,(H,21,26)
InChIKeyADMBVZUXXDTCET-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.36
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide (PubChem CID 75584116) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
PubChem CID75584116
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2NNNC2Nc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C20H27N5O3/c1-12-5-7-15(9-13(12)2)22-19-18(23-25-24-19)20(26)21-11-14-6-8-16(27-3)17(10-14)28-4/h5-10,18-19,22-25H,11H2,1-4H3,(H,21,26)
InChIKeyADMBVZUXXDTCET-UHFFFAOYSA-N
XLogP1.36
TPSA95.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-5-(4-ethylanilino)triazolidine-4-carboxamide
CID 75584005
5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide
CID 75584040
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
N'-(3-chloro-4-methylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]oxamide
CID 108985903
N-[(3,4-dimethoxyphenyl)methyl]-6-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109352465
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
2-chloro-N-[(3-methoxy-4-methylphenyl)methyl]acetamide
CID 166403835
(2R,4S)-4-hydroxy-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124688746
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]urea
CID 60541664

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide (CID 75584116) is N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide is COc1ccc(CNC(=O)C2NNNC2Nc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
The InChIKey is ADMBVZUXXDTCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-12-5-7-15(9-13(12)2)22-19-18(23-25-24-19)20(26)21-11-14-6-8-16(27-3)17(10-14)28-4/h5-10,18-19,22-25H,11H2,1-4H3,(H,21,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide is sourced from PubChem (CID 75584116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).