methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate

C18H21N3O3 — CID 109010084

IUPACmethyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CNc1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O3/c1-21(2)14-10-8-13(9-11-14)19-12-17(22)20-16-7-5-4-6-15(16)18(23)24-3/h4-11,19H,12H2,1-3H3,(H,20,22)
InChIKeyHIPNQDAFZMZKHT-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.59
Rot. Bonds6

About methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate

methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate (PubChem CID 109010084) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate
PubChem CID109010084
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CNc1ccc(N(C)C)cc1
InChIInChI=1S/C18H21N3O3/c1-21(2)14-10-8-13(9-11-14)19-12-17(22)20-16-7-5-4-6-15(16)18(23)24-3/h4-11,19H,12H2,1-3H3,(H,20,22)
InChIKeyHIPNQDAFZMZKHT-UHFFFAOYSA-N
XLogP2.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
N-(2,3-dichlorophenyl)-2-[4-(dimethylamino)anilino]acetamide
CID 109010323
2-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-N-(4-methoxyphenyl)benzamide
CID 9105472
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 7559879
methyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9101546
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
2-[4-(dimethylamino)anilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 109010303
N-(5-chloro-2-methoxyphenyl)-2-[4-(dimethylamino)anilino]acetamide
CID 109008895
methyl 2-[[2-[3-chloro-4-(difluoromethoxy)anilino]acetyl]amino]benzoate
CID 9103322
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate (CID 109010084) is methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CNc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate?
The InChIKey is HIPNQDAFZMZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21(2)14-10-8-13(9-11-14)19-12-17(22)20-16-7-5-4-6-15(16)18(23)24-3/h4-11,19H,12H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate?
methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 109010084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).