N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide

C25H26N4O5 — CID 4882581

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C25H26N4O5/c1-17-21(8-5-9-23(17)29(32)33)28-24(30)16-27-22-7-4-3-6-20(22)25(31)26-15-14-18-10-12-19(34-2)13-11-18/h3-13,27H,14-16H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyJNZLLAJEGIYZRW-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.93
Rot. Bonds10

About N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide

N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide (PubChem CID 4882581) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide
PubChem CID4882581
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C25H26N4O5/c1-17-21(8-5-9-23(17)29(32)33)28-24(30)16-27-22-7-4-3-6-20(22)25(31)26-15-14-18-10-12-19(34-2)13-11-18/h3-13,27H,14-16H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyJNZLLAJEGIYZRW-UHFFFAOYSA-N
XLogP3.93
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[[2-(4-ethylanilino)-2-oxoethyl]amino]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18267087
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-N-(2-phenylethyl)benzamide
CID 9103398
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365
3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
CID 17191720
2-(2-acetylanilino)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9103856
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
N-[2-(4-methoxyphenyl)ethyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylamino]benzamide
CID 16577157
N-[2-(4-methoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 2231008
2-(2-methoxy-5-nitroanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26415999
2-(4-ethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 51178521
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide (CID 4882581) is N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide is COc1ccc(CCNC(=O)c2ccccc2NCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide?
The InChIKey is JNZLLAJEGIYZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-17-21(8-5-9-23(17)29(32)33)28-24(30)16-27-22-7-4-3-6-20(22)25(31)26-15-14-18-10-12-19(34-2)13-11-18/h3-13,27H,14-16H2,1-2H3,(H,26,31)(H,28,30).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide has a molecular weight of 462.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 4882581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).