ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate

C18H21N3O3 — CID 108894702

IUPACethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H21N3O3/c1-4-24-17(22)13-5-7-14(8-6-13)19-18(23)20-15-9-11-16(12-10-15)21(2)3/h5-12H,4H2,1-3H3,(H2,19,20,23)
InChIKeyLLFAOIMFKBGDJG-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.57
Rot. Bonds5

About ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate

ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate (PubChem CID 108894702) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
PubChem CID108894702
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H21N3O3/c1-4-24-17(22)13-5-7-14(8-6-13)19-18(23)20-15-9-11-16(12-10-15)21(2)3/h5-12H,4H2,1-3H3,(H2,19,20,23)
InChIKeyLLFAOIMFKBGDJG-UHFFFAOYSA-N
XLogP3.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate (CID 108894702) is ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate?
The InChIKey is LLFAOIMFKBGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-24-17(22)13-5-7-14(8-6-13)19-18(23)20-15-9-11-16(12-10-15)21(2)3/h5-12H,4H2,1-3H3,(H2,19,20,23).
What are the key properties of ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate?
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108894702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).