methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate

C21H29N3O4 — CID 109147465

IUPACmethyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)N3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C21H29N3O4/c1-23-11-13-24(14-12-23)20(26)16-5-3-15(4-6-16)19(25)22-18-9-7-17(8-10-18)21(27)28-2/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,25)
InChIKeyXGVUBSIMPLMYRZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.99
Rot. Bonds4

About methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate

methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 109147465) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID109147465
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)N3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C21H29N3O4/c1-23-11-13-24(14-12-23)20(26)16-5-3-15(4-6-16)19(25)22-18-9-7-17(8-10-18)21(27)28-2/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,25)
InChIKeyXGVUBSIMPLMYRZ-UHFFFAOYSA-N
XLogP1.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(azepane-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109150256
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046
4-(4-methylpiperazine-1-carbonyl)-N-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxamide
CID 109147452
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147440
N-(4-acetylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145710
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
N-(4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145697
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008005
4-(4-acetylpiperazine-1-carbonyl)-N-(4-ethylphenyl)cyclohexane-1-carboxamide
CID 109147720
N-(4-acetylphenyl)-1-methylpiperidine-4-carboxamide
CID 59145520

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate (CID 109147465) is methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCC(C(=O)N3CCN(C)CC3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is XGVUBSIMPLMYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-23-11-13-24(14-12-23)20(26)16-5-3-15(4-6-16)19(25)22-18-9-7-17(8-10-18)21(27)28-2/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate?
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 387.48 g/mol, XLogP of 1.99, 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-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109147465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).