methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate

C24H23N3O3 — CID 153234423

IUPACmethyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCNc2ccc(OCc3ccccc3)c(C#N)c2)cc1
InChIInChI=1S/C24H23N3O3/c1-29-24(28)19-7-9-21(10-8-19)26-13-14-27-22-11-12-23(20(15-22)16-25)30-17-18-5-3-2-4-6-18/h2-12,15,26-27H,13-14,17H2,1H3
InChIKeyWQFFUDDDIKXOOL-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.45
Rot. Bonds9

About methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate

methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate (PubChem CID 153234423) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
PubChem CID153234423
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCNc2ccc(OCc3ccccc3)c(C#N)c2)cc1
InChIInChI=1S/C24H23N3O3/c1-29-24(28)19-7-9-21(10-8-19)26-13-14-27-22-11-12-23(20(15-22)16-25)30-17-18-5-3-2-4-6-18/h2-12,15,26-27H,13-14,17H2,1H3
InChIKeyWQFFUDDDIKXOOL-UHFFFAOYSA-N
XLogP4.45
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
CID 23062611
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate?
The IUPAC name of methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate (CID 153234423) is methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate?
The canonical SMILES for methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate is COC(=O)c1ccc(NCCNc2ccc(OCc3ccccc3)c(C#N)c2)cc1.
What is the InChIKey of methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate?
The InChIKey is WQFFUDDDIKXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-29-24(28)19-7-9-21(10-8-19)26-13-14-27-22-11-12-23(20(15-22)16-25)30-17-18-5-3-2-4-6-18/h2-12,15,26-27H,13-14,17H2,1H3.
What are the key properties of methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate?
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate has a molecular weight of 401.47 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate is sourced from PubChem (CID 153234423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).