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

C18H22ClN5O3 — CID 75584040

IUPAC5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2NNNC2Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H22ClN5O3/c1-26-14-8-3-11(9-15(14)27-2)10-20-18(25)16-17(23-24-22-16)21-13-6-4-12(19)5-7-13/h3-9,16-17,21-24H,10H2,1-2H3,(H,20,25)
InChIKeyYOWNPRNGGLGEKC-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.39
Rot. Bonds7

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

5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide (PubChem CID 75584040) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide.

Molecular Properties

Compound Name5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide
PubChem CID75584040
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2NNNC2Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H22ClN5O3/c1-26-14-8-3-11(9-15(14)27-2)10-20-18(25)16-17(23-24-22-16)21-13-6-4-12(19)5-7-13/h3-9,16-17,21-24H,10H2,1-2H3,(H,20,25)
InChIKeyYOWNPRNGGLGEKC-UHFFFAOYSA-N
XLogP1.39
TPSA95.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.39
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
N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylanilino)triazolidine-4-carboxamide
CID 75584116
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9241198
2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797741
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94079963
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
2-(3,5-dichloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 26417644
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide?
The IUPAC name of 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide (CID 75584040) is 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide.
What is the SMILES notation for 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide?
The canonical SMILES for 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide is COc1ccc(CNC(=O)C2NNNC2Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide?
The InChIKey is YOWNPRNGGLGEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-26-14-8-3-11(9-15(14)27-2)10-20-18(25)16-17(23-24-22-16)21-13-6-4-12(19)5-7-13/h3-9,16-17,21-24H,10H2,1-2H3,(H,20,25).
What are the key properties of 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide?
5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]triazolidine-4-carboxamide is sourced from PubChem (CID 75584040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).