methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate

C20H31N3O2 — CID 122147176

IUPACmethyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2cccc(CN3CCN(C)CC3)c2)CC1
InChIInChI=1S/C20H31N3O2/c1-22-10-12-23(13-11-22)15-16-4-3-5-19(14-16)21-18-8-6-17(7-9-18)20(24)25-2/h3-5,14,17-18,21H,6-13,15H2,1-2H3
InChIKeyQGULCMHCKZWYSD-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate

methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate (PubChem CID 122147176) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate
PubChem CID122147176
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Namemethyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2cccc(CN3CCN(C)CC3)c2)CC1
InChIInChI=1S/C20H31N3O2/c1-22-10-12-23(13-11-22)15-16-4-3-5-19(14-16)21-18-8-6-17(7-9-18)20(24)25-2/h3-5,14,17-18,21H,6-13,15H2,1-2H3
InChIKeyQGULCMHCKZWYSD-UHFFFAOYSA-N
XLogP2.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate (CID 122147176) is methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2cccc(CN3CCN(C)CC3)c2)CC1.
What is the InChIKey of methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate?
The InChIKey is QGULCMHCKZWYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22-10-12-23(13-11-22)15-16-4-3-5-19(14-16)21-18-8-6-17(7-9-18)20(24)25-2/h3-5,14,17-18,21H,6-13,15H2,1-2H3.
What are the key properties of methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate?
methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-methylpiperazin-1-yl)methyl]anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 122147176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).