methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate

C19H29N3O3 — CID 17099072

IUPACmethyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCCCCCC(=O)Nc1cc(C(=O)OC)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H29N3O3/c1-4-5-6-7-18(23)20-16-14-15(19(24)25-3)8-9-17(16)22-12-10-21(2)11-13-22/h8-9,14H,4-7,10-13H2,1-3H3,(H,20,23)
InChIKeyAWXJAEKCHORVAN-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.74
Rot. Bonds7

About methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 17099072) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID17099072
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namemethyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCCCCCC(=O)Nc1cc(C(=O)OC)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H29N3O3/c1-4-5-6-7-18(23)20-16-14-15(19(24)25-3)8-9-17(16)22-12-10-21(2)11-13-22/h8-9,14H,4-7,10-13H2,1-3H3,(H,20,23)
InChIKeyAWXJAEKCHORVAN-UHFFFAOYSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate (CID 17099072) is methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate is CCCCCC(=O)Nc1cc(C(=O)OC)ccc1N1CCN(C)CC1.
What is the InChIKey of methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is AWXJAEKCHORVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-5-6-7-18(23)20-16-14-15(19(24)25-3)8-9-17(16)22-12-10-21(2)11-13-22/h8-9,14H,4-7,10-13H2,1-3H3,(H,20,23).
What are the key properties of methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 347.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 17099072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).