methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate

C21H25N3O4 — CID 109046051

IUPACmethyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)NCCCN(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-24(2)14-4-13-22-19(25)15-5-7-16(8-6-15)20(26)23-18-11-9-17(10-12-18)21(27)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyFWTKDZWYJNNVOU-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.41
Rot. Bonds8

About methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate

methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate (PubChem CID 109046051) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
PubChem CID109046051
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)NCCCN(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-24(2)14-4-13-22-19(25)15-5-7-16(8-6-15)20(26)23-18-11-9-17(10-12-18)21(27)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyFWTKDZWYJNNVOU-UHFFFAOYSA-N
XLogP2.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
methyl 3-[[4-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109045824
1-N-[3-(dimethylamino)propyl]-4-N-(2-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046031
N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 44968111
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
5-N-(4-acetamidophenyl)-3-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109104366
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate (CID 109046051) is methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C(=O)NCCCN(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate?
The InChIKey is FWTKDZWYJNNVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-24(2)14-4-13-22-19(25)15-5-7-16(8-6-15)20(26)23-18-11-9-17(10-12-18)21(27)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate?
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 109046051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).