tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate

C24H35N3O2 — CID 174553662

IUPACtert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
SMILESCCc1cc(-c2ccc(CN)cc2)c(CNC(=O)OC(C)(C)C)c(CC(C)C)n1
InChIInChI=1S/C24H35N3O2/c1-7-19-13-20(18-10-8-17(14-25)9-11-18)21(22(27-19)12-16(2)3)15-26-23(28)29-24(4,5)6/h8-11,13,16H,7,12,14-15,25H2,1-6H3,(H,26,28)
InChIKeyGMNAJHMISKBYFI-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate (PubChem CID 174553662) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
PubChem CID174553662
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Nametert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
SMILESCCc1cc(-c2ccc(CN)cc2)c(CNC(=O)OC(C)(C)C)c(CC(C)C)n1
InChIInChI=1S/C24H35N3O2/c1-7-19-13-20(18-10-8-17(14-25)9-11-18)21(22(27-19)12-16(2)3)15-26-23(28)29-24(4,5)6/h8-11,13,16H,7,12,14-15,25H2,1-6H3,(H,26,28)
InChIKeyGMNAJHMISKBYFI-UHFFFAOYSA-N
XLogP4.99
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.99
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-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate (CID 174553662) is tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate is CCc1cc(-c2ccc(CN)cc2)c(CNC(=O)OC(C)(C)C)c(CC(C)C)n1.
What is the InChIKey of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is GMNAJHMISKBYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-7-19-13-20(18-10-8-17(14-25)9-11-18)21(22(27-19)12-16(2)3)15-26-23(28)29-24(4,5)6/h8-11,13,16H,7,12,14-15,25H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 397.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 174553662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).