butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate

C20H25N3O3 — CID 91683073

IUPACbutyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(N)ccc2N(C)C)cc1
InChIInChI=1S/C20H25N3O3/c1-4-5-12-26-20(25)14-6-9-16(10-7-14)22-19(24)17-13-15(21)8-11-18(17)23(2)3/h6-11,13H,4-5,12,21H2,1-3H3,(H,22,24)
InChIKeyHQZNVGHGQQHEIJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.54
Rot. Bonds7

About butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate

butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate (PubChem CID 91683073) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
PubChem CID91683073
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebutyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(N)ccc2N(C)C)cc1
InChIInChI=1S/C20H25N3O3/c1-4-5-12-26-20(25)14-6-9-16(10-7-14)22-19(24)17-13-15(21)8-11-18(17)23(2)3/h6-11,13H,4-5,12,21H2,1-3H3,(H,22,24)
InChIKeyHQZNVGHGQQHEIJ-UHFFFAOYSA-N
XLogP3.54
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
butyl 4-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]benzoate
CID 16650811
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
butyl 4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]benzoate
CID 16650686
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
CID 2298823
butyl 4-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 2163924
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
5-amino-2-(dimethylamino)-N-(3,4-dimethylphenyl)benzamide
CID 61090008
azane;butyl 4-aminobenzoate
CID 175088613
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16650910
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate?
The IUPAC name of butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate (CID 91683073) is butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(N)ccc2N(C)C)cc1.
What is the InChIKey of butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate?
The InChIKey is HQZNVGHGQQHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-5-12-26-20(25)14-6-9-16(10-7-14)22-19(24)17-13-15(21)8-11-18(17)23(2)3/h6-11,13H,4-5,12,21H2,1-3H3,(H,22,24).
What are the key properties of butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate?
butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 91683073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).