tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate

C28H44N2O3 — CID 149194914

IUPACtert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate
SMILESCN(CC1CCC(C(=O)CCC2CCC(Cc3ccncc3)CC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N2O3/c1-28(2,3)33-27(32)30(4)20-24-9-12-25(13-10-24)26(31)14-11-21-5-7-22(8-6-21)19-23-15-17-29-18-16-23/h15-18,21-22,24-25H,5-14,19-20H2,1-4H3
InChIKeyXDOCLWFKECKXSI-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.45
Rot. Bonds8

About tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate

tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate (PubChem CID 149194914) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate
PubChem CID149194914
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Nametert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate
SMILESCN(CC1CCC(C(=O)CCC2CCC(Cc3ccncc3)CC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N2O3/c1-28(2,3)33-27(32)30(4)20-24-9-12-25(13-10-24)26(31)14-11-21-5-7-22(8-6-21)19-23-15-17-29-18-16-23/h15-18,21-22,24-25H,5-14,19-20H2,1-4H3
InChIKeyXDOCLWFKECKXSI-UHFFFAOYSA-N
XLogP6.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate (CID 149194914) is tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate is CN(CC1CCC(C(=O)CCC2CCC(Cc3ccncc3)CC2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate?
The InChIKey is XDOCLWFKECKXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O3/c1-28(2,3)33-27(32)30(4)20-24-9-12-25(13-10-24)26(31)14-11-21-5-7-22(8-6-21)19-23-15-17-29-18-16-23/h15-18,21-22,24-25H,5-14,19-20H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate has a molecular weight of 456.67 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-[3-[4-(pyridin-4-ylmethyl)cyclohexyl]propanoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 149194914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).