methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate

C21H26N4O3 — CID 113114384

IUPACmethyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-23(2)18-8-10-19(11-9-18)24-12-14-25(15-13-24)21(27)22-17-6-4-16(5-7-17)20(26)28-3/h4-11H,12-15H2,1-3H3,(H,22,27)
InChIKeyBJHCENXGLICMJV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113114384) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113114384
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C21H26N4O3/c1-23(2)18-8-10-19(11-9-18)24-12-14-25(15-13-24)21(27)22-17-6-4-16(5-7-17)20(26)28-3/h4-11H,12-15H2,1-3H3,(H,22,27)
InChIKeyBJHCENXGLICMJV-UHFFFAOYSA-N
XLogP2.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114382
N-[4-(dimethylamino)phenyl]-4-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111759
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 50780390
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-[4-(dimethylamino)phenyl]-4-ethylpiperazine-1-carboxamide
CID 108894833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate (CID 113114384) is methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(c3ccc(N(C)C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is BJHCENXGLICMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23(2)18-8-10-19(11-9-18)24-12-14-25(15-13-24)21(27)22-17-6-4-16(5-7-17)20(26)28-3/h4-11H,12-15H2,1-3H3,(H,22,27).
What are the key properties of methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113114384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).