[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate

C23H30N2O4 — CID 87844484

IUPAC[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate
SMILESCC(C)(C)OC(=O)N(Cc1cccc2ccccc12)C1CCC(N)(OC=O)CC1
InChIInChI=1S/C23H30N2O4/c1-22(2,3)29-21(27)25(19-11-13-23(24,14-12-19)28-16-26)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,16,19H,11-15,24H2,1-3H3
InChIKeyWBILKGCAQZQMOH-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.35
Rot. Bonds5

About [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate

[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate (PubChem CID 87844484) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate.

Molecular Properties

Compound Name[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate
PubChem CID87844484
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate
SMILESCC(C)(C)OC(=O)N(Cc1cccc2ccccc12)C1CCC(N)(OC=O)CC1
InChIInChI=1S/C23H30N2O4/c1-22(2,3)29-21(27)25(19-11-13-23(24,14-12-19)28-16-26)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,16,19H,11-15,24H2,1-3H3
InChIKeyWBILKGCAQZQMOH-UHFFFAOYSA-N
XLogP4.35
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate?
The IUPAC name of [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate (CID 87844484) is [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate.
What is the SMILES notation for [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate?
The canonical SMILES for [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate is CC(C)(C)OC(=O)N(Cc1cccc2ccccc12)C1CCC(N)(OC=O)CC1.
What is the InChIKey of [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate?
The InChIKey is WBILKGCAQZQMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-22(2,3)29-21(27)25(19-11-13-23(24,14-12-19)28-16-26)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,16,19H,11-15,24H2,1-3H3.
What are the key properties of [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate?
[1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate has a molecular weight of 398.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[(2-methylpropan-2-yl)oxycarbonyl-(naphthalen-1-ylmethyl)amino]cyclohexyl] formate is sourced from PubChem (CID 87844484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).