tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate

C24H30ClN3O3 — CID 59730103

IUPACtert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
SMILESCC(C)(C)CCN(Cc1ccc(Oc2ccc(C#N)cn2)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClN3O3/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,11-12,16H2,1-6H3
InChIKeyJDRNUYOHUWGSMU-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate

tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate (PubChem CID 59730103) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
PubChem CID59730103
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Nametert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
SMILESCC(C)(C)CCN(Cc1ccc(Oc2ccc(C#N)cn2)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClN3O3/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,11-12,16H2,1-6H3
InChIKeyJDRNUYOHUWGSMU-UHFFFAOYSA-N
XLogP6.57
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[5-(aminomethyl)-2-pyridinyl]oxy]-3-chlorophenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 147382504
6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile
CID 142890932
ethyl 6-(2-chloro-4-cyanophenoxy)pyridine-3-carboxylate
CID 31536724
6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
CID 59730244
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
6-(2,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24698854
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
CID 171066011
tert-butyl N-[(2-acetamido-4-methylquinolin-7-yl)methyl]-N-[2-(4-cyanophenyl)ethyl]carbamate
CID 129168216
(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid
CID 89123332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
The IUPAC name of tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate (CID 59730103) is tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
The canonical SMILES for tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate is CC(C)(C)CCN(Cc1ccc(Oc2ccc(C#N)cn2)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
The InChIKey is JDRNUYOHUWGSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/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,11-12,16H2,1-6H3.
What are the key properties of tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate?
tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate has a molecular weight of 443.98 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 59730103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).