tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate

C28H30Cl2N4O5 — CID 145168761

About tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate

tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate (PubChem CID 145168761) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate
• PubChem CID: 145168761
• Molecular Formula: C28H30Cl2N4O5
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.16
• IUPAC Name: tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate
• SMILES: C=CC(=O)Nc1ccccc1N(C(=O)OC(C)(C)C)c1ccc(CNc2c(Cl)c(OC)cc(OC)c2Cl)cn1
• InChI: InChI=1S/C28H30Cl2N4O5/c1-7-23(35)33-18-10-8-9-11-19(18)34(27(36)39-28(2,3)4)22-13-12-17(15-31-22)16-32-26-24(29)20(37-5)14-21(38-6)25(26)30/h7-15,32H,1,16H2,2-6H3,(H,33,35)
• InChIKey: QKJGWXBJOYIPMK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate?

The IUPAC name of tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate (CID 145168761) is tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate is C=CC(=O)Nc1ccccc1N(C(=O)OC(C)(C)C)c1ccc(CNc2c(Cl)c(OC)cc(OC)c2Cl)cn1.

What is the InChIKey of tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate?

The InChIKey is QKJGWXBJOYIPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5/c1-7-23(35)33-18-10-8-9-11-19(18)34(27(36)39-28(2,3)4)22-13-12-17(15-31-22)16-32-26-24(29)20(37-5)14-21(38-6)25(26)30/h7-15,32H,1,16H2,2-6H3,(H,33,35).

What are the key properties of tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate?

tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate has a molecular weight of 573.48 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 145168761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).