tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate

C25H40N2O4 — CID 18768905

IUPACtert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
SMILESCON(C)C(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C25H40N2O4/c1-24(2,3)20-13-15-21(16-14-20)27(23(29)31-25(4,5)6)17-18-9-11-19(12-10-18)22(28)26(7)30-8/h9-12,20-21H,13-17H2,1-8H3
InChIKeyNAWUDQDUNYQUKD-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 18768905) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID18768905
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Nametert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
SMILESCON(C)C(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C25H40N2O4/c1-24(2,3)20-13-15-21(16-14-20)27(23(29)31-25(4,5)6)17-18-9-11-19(12-10-18)22(28)26(7)30-8/h9-12,20-21H,13-17H2,1-8H3
InChIKeyNAWUDQDUNYQUKD-UHFFFAOYSA-N
XLogP5.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate (CID 18768905) is tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate is CON(C)C(=O)c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is NAWUDQDUNYQUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-24(2,3)20-13-15-21(16-14-20)27(23(29)31-25(4,5)6)17-18-9-11-19(12-10-18)22(28)26(7)30-8/h9-12,20-21H,13-17H2,1-8H3.
What are the key properties of tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 18768905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).