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

C20H23Cl2N3O3 — CID 153453641

IUPACtert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
SMILESCc1cc(CNC(=O)c2cc(CNC(=O)OC(C)(C)C)cc(Cl)n2)ccc1Cl
InChIInChI=1S/C20H23Cl2N3O3/c1-12-7-13(5-6-15(12)21)10-23-18(26)16-8-14(9-17(22)25-16)11-24-19(27)28-20(2,3)4/h5-9H,10-11H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyKAYQLEIRSOUXCS-UHFFFAOYSA-N
MW424.33 g/mol
LogP4.65
Rot. Bonds5

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

tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate (PubChem CID 153453641) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
PubChem CID153453641
Molecular FormulaC20H23Cl2N3O3
Molecular Weight424.33 g/mol
Exact Mass423.11
IUPAC Nametert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
SMILESCc1cc(CNC(=O)c2cc(CNC(=O)OC(C)(C)C)cc(Cl)n2)ccc1Cl
InChIInChI=1S/C20H23Cl2N3O3/c1-12-7-13(5-6-15(12)21)10-23-18(26)16-8-14(9-17(22)25-16)11-24-19(27)28-20(2,3)4/h5-9H,10-11H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyKAYQLEIRSOUXCS-UHFFFAOYSA-N
XLogP4.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 146388370
tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453514
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146457797
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
tert-butyl N-[[2-[(3,4-dimethylphenyl)methylamino]thieno[2,3-d]pyrimidin-6-yl]methyl]carbamate
CID 178139156
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate (CID 153453641) is tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate is Cc1cc(CNC(=O)c2cc(CNC(=O)OC(C)(C)C)cc(Cl)n2)ccc1Cl.
What is the InChIKey of tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
The InChIKey is KAYQLEIRSOUXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-12-7-13(5-6-15(12)21)10-23-18(26)16-8-14(9-17(22)25-16)11-24-19(27)28-20(2,3)4/h5-9H,10-11H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate has a molecular weight of 424.33 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 153453641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).