tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate

C23H31N3O2 — CID 59201760

IUPACtert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)28-22(27)26-21-9-7-20(8-10-21)25-16-17-5-4-6-19(15-17)18-11-13-24-14-12-18/h4-6,11-15,20-21,25H,7-10,16H2,1-3H3,(H,26,27)
InChIKeyXQTMYWNJDWWJHQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate (PubChem CID 59201760) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
PubChem CID59201760
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Nametert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)28-22(27)26-21-9-7-20(8-10-21)25-16-17-5-4-6-19(15-17)18-11-13-24-14-12-18/h4-6,11-15,20-21,25H,7-10,16H2,1-3H3,(H,26,27)
InChIKeyXQTMYWNJDWWJHQ-UHFFFAOYSA-N
XLogP4.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate (CID 59201760) is tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
The InChIKey is XQTMYWNJDWWJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-23(2,3)28-22(27)26-21-9-7-20(8-10-21)25-16-17-5-4-6-19(15-17)18-11-13-24-14-12-18/h4-6,11-15,20-21,25H,7-10,16H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-pyridin-4-ylphenyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 59201760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).