N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide

C18H19F3N4O5 — CID 22467557

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2NNCC(F)(F)F)cc1OC
InChIInChI=1S/C18H19F3N4O5/c1-29-15-6-3-11(7-16(15)30-2)9-22-17(26)13-8-12(25(27)28)4-5-14(13)24-23-10-18(19,20)21/h3-8,23-24H,9-10H2,1-2H3,(H,22,26)
InChIKeyLDXYGULHMAGRJK-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.02
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide (PubChem CID 22467557) has the molecular formula C18H19F3N4O5 and a molecular weight of 428.37 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
PubChem CID22467557
Molecular FormulaC18H19F3N4O5
Molecular Weight428.37 g/mol
Exact Mass428.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2NNCC(F)(F)F)cc1OC
InChIInChI=1S/C18H19F3N4O5/c1-29-15-6-3-11(7-16(15)30-2)9-22-17(26)13-8-12(25(27)28)4-5-14(13)24-23-10-18(19,20)21/h3-8,23-24H,9-10H2,1-2H3,(H,22,26)
InChIKeyLDXYGULHMAGRJK-UHFFFAOYSA-N
XLogP3.02
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
CID 104857202
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
CID 70077651

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide (CID 22467557) is N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide is COc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2NNCC(F)(F)F)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide?
The InChIKey is LDXYGULHMAGRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5/c1-29-15-6-3-11(7-16(15)30-2)9-22-17(26)13-8-12(25(27)28)4-5-14(13)24-23-10-18(19,20)21/h3-8,23-24H,9-10H2,1-2H3,(H,22,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide has a molecular weight of 428.37 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide is sourced from PubChem (CID 22467557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).