methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate

C25H26ClN5O5 — CID 155699054

IUPACmethyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)c1ccc(NNc2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C25H26ClN5O5/c1-17(32)27-24-15-19(30(13-12-25(33)36-2)16-18-6-4-3-5-7-18)8-11-23(24)29-28-22-10-9-20(31(34)35)14-21(22)26/h3-11,14-15,28-29H,12-13,16H2,1-2H3,(H,27,32)
InChIKeyQZKMZYXXNZUHBV-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.22
Rot. Bonds11

About methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate

methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate (PubChem CID 155699054) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate
PubChem CID155699054
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Namemethyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)c1ccc(NNc2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C25H26ClN5O5/c1-17(32)27-24-15-19(30(13-12-25(33)36-2)16-18-6-4-3-5-7-18)8-11-23(24)29-28-22-10-9-20(31(34)35)14-21(22)26/h3-11,14-15,28-29H,12-13,16H2,1-2H3,(H,27,32)
InChIKeyQZKMZYXXNZUHBV-UHFFFAOYSA-N
XLogP5.22
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
methyl (3R)-3-benzoyl-5-(2-chloro-4-nitroanilino)-4,5-dioxopentanoate
CID 98705971
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
CID 113225434
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate?
The IUPAC name of methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate (CID 155699054) is methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate.
What is the SMILES notation for methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate?
The canonical SMILES for methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate is COC(=O)CCN(Cc1ccccc1)c1ccc(NNc2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1.
What is the InChIKey of methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate?
The InChIKey is QZKMZYXXNZUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c1-17(32)27-24-15-19(30(13-12-25(33)36-2)16-18-6-4-3-5-7-18)8-11-23(24)29-28-22-10-9-20(31(34)35)14-21(22)26/h3-11,14-15,28-29H,12-13,16H2,1-2H3,(H,27,32).
What are the key properties of methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate?
methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate has a molecular weight of 511.97 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate is sourced from PubChem (CID 155699054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).