methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate

C22H31N3O3 — CID 21308191

IUPACmethyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCN(c3ccc4c(c3)CCC(CN)C4)C2=O)CC1
InChIInChI=1S/C22H31N3O3/c1-28-21(26)16-4-7-19(8-5-16)24-10-11-25(22(24)27)20-9-6-17-12-15(14-23)2-3-18(17)13-20/h6,9,13,15-16,19H,2-5,7-8,10-12,14,23H2,1H3
InChIKeyCRYVUNNLWXWUOU-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate

methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 21308191) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID21308191
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namemethyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCN(c3ccc4c(c3)CCC(CN)C4)C2=O)CC1
InChIInChI=1S/C22H31N3O3/c1-28-21(26)16-4-7-19(8-5-16)24-10-11-25(22(24)27)20-9-6-17-12-15(14-23)2-3-18(17)13-20/h6,9,13,15-16,19H,2-5,7-8,10-12,14,23H2,1H3
InChIKeyCRYVUNNLWXWUOU-UHFFFAOYSA-N
XLogP2.72
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate (CID 21308191) is methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2CCN(c3ccc4c(c3)CCC(CN)C4)C2=O)CC1.
What is the InChIKey of methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is CRYVUNNLWXWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-28-21(26)16-4-7-19(8-5-16)24-10-11-25(22(24)27)20-9-6-17-12-15(14-23)2-3-18(17)13-20/h6,9,13,15-16,19H,2-5,7-8,10-12,14,23H2,1H3.
What are the key properties of methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate?
methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21308191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).