ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate

C25H35ClN4O6 — CID 11191655

IUPACethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C(C)C)cc1Cl)c1nc(C)cc(N(CCOC)CCOC)c1[N+](=O)[O-]
InChIInChI=1S/C25H35ClN4O6/c1-7-36-23(31)16-29(21-9-8-19(17(2)3)15-20(21)26)25-24(30(32)33)22(14-18(4)27-25)28(10-12-34-5)11-13-35-6/h8-9,14-15,17H,7,10-13,16H2,1-6H3
InChIKeyWWWQCLQMBMSDGZ-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.88
Rot. Bonds14

About ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate

ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate (PubChem CID 11191655) has the molecular formula C25H35ClN4O6 and a molecular weight of 523.03 g/mol. Its IUPAC name is ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate
PubChem CID11191655
Molecular FormulaC25H35ClN4O6
Molecular Weight523.03 g/mol
Exact Mass522.22
IUPAC Nameethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C(C)C)cc1Cl)c1nc(C)cc(N(CCOC)CCOC)c1[N+](=O)[O-]
InChIInChI=1S/C25H35ClN4O6/c1-7-36-23(31)16-29(21-9-8-19(17(2)3)15-20(21)26)25-24(30(32)33)22(14-18(4)27-25)28(10-12-34-5)11-13-35-6/h8-9,14-15,17H,7,10-13,16H2,1-6H3
InChIKeyWWWQCLQMBMSDGZ-UHFFFAOYSA-N
XLogP4.88
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate (CID 11191655) is ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate is CCOC(=O)CN(c1ccc(C(C)C)cc1Cl)c1nc(C)cc(N(CCOC)CCOC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
The InChIKey is WWWQCLQMBMSDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O6/c1-7-36-23(31)16-29(21-9-8-19(17(2)3)15-20(21)26)25-24(30(32)33)22(14-18(4)27-25)28(10-12-34-5)11-13-35-6/h8-9,14-15,17H,7,10-13,16H2,1-6H3.
What are the key properties of ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate has a molecular weight of 523.03 g/mol, XLogP of 4.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[4-[bis(2-methoxyethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate is sourced from PubChem (CID 11191655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).