tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate

C27H39N3O2 — CID 102326560

IUPACtert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate
SMILESCc1cc(C)c(N2CC(CNC(=O)OC(C)(C)C)N(c3c(C)cc(C)cc3C)C2)c(C)c1
InChIInChI=1S/C27H39N3O2/c1-17-10-19(3)24(20(4)11-17)29-15-23(14-28-26(31)32-27(7,8)9)30(16-29)25-21(5)12-18(2)13-22(25)6/h10-13,23H,14-16H2,1-9H3,(H,28,31)
InChIKeyPTAOYSMYXHPNTR-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate

tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate (PubChem CID 102326560) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate
PubChem CID102326560
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Nametert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate
SMILESCc1cc(C)c(N2CC(CNC(=O)OC(C)(C)C)N(c3c(C)cc(C)cc3C)C2)c(C)c1
InChIInChI=1S/C27H39N3O2/c1-17-10-19(3)24(20(4)11-17)29-15-23(14-28-26(31)32-27(7,8)9)30(16-29)25-21(5)12-18(2)13-22(25)6/h10-13,23H,14-16H2,1-9H3,(H,28,31)
InChIKeyPTAOYSMYXHPNTR-UHFFFAOYSA-N
XLogP5.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate (CID 102326560) is tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate is Cc1cc(C)c(N2CC(CNC(=O)OC(C)(C)C)N(c3c(C)cc(C)cc3C)C2)c(C)c1.
What is the InChIKey of tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate?
The InChIKey is PTAOYSMYXHPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-17-10-19(3)24(20(4)11-17)29-15-23(14-28-26(31)32-27(7,8)9)30(16-29)25-21(5)12-18(2)13-22(25)6/h10-13,23H,14-16H2,1-9H3,(H,28,31).
What are the key properties of tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate?
tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate has a molecular weight of 437.63 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-yl]methyl]carbamate is sourced from PubChem (CID 102326560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).