tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate

C25H27ClN2O3 — CID 143574272

IUPACtert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cc2cc(Cl)ccc2OCCc2ccccc2)n1
InChIInChI=1S/C25H27ClN2O3/c1-25(2,3)31-24(29)28-23-11-7-10-21(27-23)17-19-16-20(26)12-13-22(19)30-15-14-18-8-5-4-6-9-18/h4-13,16H,14-15,17H2,1-3H3,(H,27,28,29)
InChIKeyJBSXFZZLYHOJSK-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.29
Rot. Bonds7

About tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate (PubChem CID 143574272) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate
PubChem CID143574272
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Nametert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cc2cc(Cl)ccc2OCCc2ccccc2)n1
InChIInChI=1S/C25H27ClN2O3/c1-25(2,3)31-24(29)28-23-11-7-10-21(27-23)17-19-16-20(26)12-13-22(19)30-15-14-18-8-5-4-6-9-18/h4-13,16H,14-15,17H2,1-3H3,(H,27,28,29)
InChIKeyJBSXFZZLYHOJSK-UHFFFAOYSA-N
XLogP6.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]carbamate
CID 24753872
tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate
CID 59786415
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate
CID 12018747
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate (CID 143574272) is tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Cc2cc(Cl)ccc2OCCc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate?
The InChIKey is JBSXFZZLYHOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-25(2,3)31-24(29)28-23-11-7-10-21(27-23)17-19-16-20(26)12-13-22(19)30-15-14-18-8-5-4-6-9-18/h4-13,16H,14-15,17H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate has a molecular weight of 438.96 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 143574272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).