methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate

C17H25N3O4 — CID 113105249

IUPACmethyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOCCCN1CCN(C(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O4/c1-23-12-4-7-19-8-10-20(11-9-19)17(22)18-15-6-3-5-14(13-15)16(21)24-2/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,22)
InChIKeyMMFXDWCLSDGUJJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.66
Rot. Bonds6

About methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113105249) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113105249
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOCCCN1CCN(C(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H25N3O4/c1-23-12-4-7-19-8-10-20(11-9-19)17(22)18-15-6-3-5-14(13-15)16(21)24-2/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,22)
InChIKeyMMFXDWCLSDGUJJ-UHFFFAOYSA-N
XLogP1.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
N-(4-acetamidophenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105247
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
4-(4-methoxybutyl)-N-quinolin-6-ylpiperazine-1-carboxamide
CID 72885784
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
N-(2,3-dimethylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105204
N-[4-(diethylamino)phenyl]-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105254
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate (CID 113105249) is methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate is COCCCN1CCN(C(=O)Nc2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is MMFXDWCLSDGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-23-12-4-7-19-8-10-20(11-9-19)17(22)18-15-6-3-5-14(13-15)16(21)24-2/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,22).
What are the key properties of methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 335.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113105249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).