tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate

C24H34ClN3O3 — CID 147382504

IUPACtert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
SMILESCC(C)(C)CCN(Cc1ccc(Oc2ccc(CN)cn2)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34ClN3O3/c1-23(2,3)11-12-28(22(29)31-24(4,5)6)16-17-7-9-20(19(25)13-17)30-21-10-8-18(14-26)15-27-21/h7-10,13,15H,11-12,14,16,26H2,1-6H3
InChIKeyDLGDREYMJQEMTP-UHFFFAOYSA-N
MW448.01 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate

tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate (PubChem CID 147382504) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
PubChem CID147382504
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Nametert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
SMILESCC(C)(C)CCN(Cc1ccc(Oc2ccc(CN)cn2)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34ClN3O3/c1-23(2,3)11-12-28(22(29)31-24(4,5)6)16-17-7-9-20(19(25)13-17)30-21-10-8-18(14-26)15-27-21/h7-10,13,15H,11-12,14,16,26H2,1-6H3
InChIKeyDLGDREYMJQEMTP-UHFFFAOYSA-N
XLogP6.16
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate (CID 147382504) is tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate is CC(C)(C)CCN(Cc1ccc(Oc2ccc(CN)cn2)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
The InChIKey is DLGDREYMJQEMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-23(2,3)11-12-28(22(29)31-24(4,5)6)16-17-7-9-20(19(25)13-17)30-21-10-8-18(14-26)15-27-21/h7-10,13,15H,11-12,14,16,26H2,1-6H3.
What are the key properties of tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate has a molecular weight of 448.01 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 147382504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).