propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate

C29H41NO3 — CID 130356385

IUPACpropyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
SMILESCCCOC(=O)C1(CNCc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1
InChIInChI=1S/C29H41NO3/c1-5-16-32-27(31)29(14-15-29)20-30-19-21-6-7-23-18-26(11-8-22(23)17-21)33-25-12-9-24(10-13-25)28(2,3)4/h6-8,11,17-18,24-25,30H,5,9-10,12-16,19-20H2,1-4H3
InChIKeyWCXJXDCNFINATK-UHFFFAOYSA-N
MW451.65 g/mol
LogP6.65
Rot. Bonds9

About propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate

propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate (PubChem CID 130356385) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
PubChem CID130356385
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Namepropyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
SMILESCCCOC(=O)C1(CNCc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1
InChIInChI=1S/C29H41NO3/c1-5-16-32-27(31)29(14-15-29)20-30-19-21-6-7-23-18-26(11-8-22(23)17-21)33-25-12-9-24(10-13-25)28(2,3)4/h6-8,11,17-18,24-25,30H,5,9-10,12-16,19-20H2,1-4H3
InChIKeyWCXJXDCNFINATK-UHFFFAOYSA-N
XLogP6.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate (CID 130356385) is propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate is CCCOC(=O)C1(CNCc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)CC1.
What is the InChIKey of propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate?
The InChIKey is WCXJXDCNFINATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO3/c1-5-16-32-27(31)29(14-15-29)20-30-19-21-6-7-23-18-26(11-8-22(23)17-21)33-25-12-9-24(10-13-25)28(2,3)4/h6-8,11,17-18,24-25,30H,5,9-10,12-16,19-20H2,1-4H3.
What are the key properties of propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate?
propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate has a molecular weight of 451.65 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 130356385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).