tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate

C24H23ClN2O3 — CID 59302623

IUPACtert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(Cl)cc1-c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H23ClN2O3/c1-24(2,3)30-23(29)27-15-17-14-26-21(25)13-20(17)18-11-7-8-12-19(18)22(28)16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyRGLVYNZUCHQRBI-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate

tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate (PubChem CID 59302623) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate
PubChem CID59302623
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Nametert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(Cl)cc1-c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H23ClN2O3/c1-24(2,3)30-23(29)27-15-17-14-26-21(25)13-20(17)18-11-7-8-12-19(18)22(28)16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,27,29)
InChIKeyRGLVYNZUCHQRBI-UHFFFAOYSA-N
XLogP5.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-anilino-4-methyl-3-pyridinyl)methyl]carbamate
CID 102545371
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234
tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate
CID 168965324
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
(2,5-dichloro-4-pyridinyl)-phenylmethanone
CID 6421230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate (CID 59302623) is tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(Cl)cc1-c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate?
The InChIKey is RGLVYNZUCHQRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-24(2,3)30-23(29)27-15-17-14-26-21(25)13-20(17)18-11-7-8-12-19(18)22(28)16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate has a molecular weight of 422.91 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-benzoylphenyl)-6-chloro-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 59302623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).