methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate

C21H25N3O5 — CID 4585188

IUPACmethyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3ccc(OC)cc3OC)CC2)c1
InChIInChI=1S/C21H25N3O5/c1-27-17-7-8-18(19(14-17)28-2)23-9-11-24(12-10-23)21(26)22-16-6-4-5-15(13-16)20(25)29-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)
InChIKeyPOVCMNJVODGZJN-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.84
Rot. Bonds5

About methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 4585188) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID4585188
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namemethyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3ccc(OC)cc3OC)CC2)c1
InChIInChI=1S/C21H25N3O5/c1-27-17-7-8-18(19(14-17)28-2)23-9-11-24(12-10-23)21(26)22-16-6-4-5-15(13-16)20(25)29-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)
InChIKeyPOVCMNJVODGZJN-UHFFFAOYSA-N
XLogP2.84
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3770339
4-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 3338318
N-(2,6-dichlorophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3696119
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
4-(2,4-dimethoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 3756709
4-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3857682
N-(3-chloro-2-methylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113113082
4-(5-chloro-2-methoxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113441
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289
4-(2,4-dimethoxyphenyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113114017

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate (CID 4585188) is methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(c3ccc(OC)cc3OC)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is POVCMNJVODGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-17-7-8-18(19(14-17)28-2)23-9-11-24(12-10-23)21(26)22-16-6-4-5-15(13-16)20(25)29-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,26).
What are the key properties of methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 399.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 4585188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).