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

C25H35ClN4O4 — CID 11248875

IUPACethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C(C)C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C25H35ClN4O4/c1-7-10-13-28(8-2)22-14-18(6)27-25(24(22)30(32)33)29(16-23(31)34-9-3)21-12-11-19(17(4)5)15-20(21)26/h11-12,14-15,17H,7-10,13,16H2,1-6H3
InChIKeyUWIFOVUDUDGNNC-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.40
Rot. Bonds12

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

ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate (PubChem CID 11248875) has the molecular formula C25H35ClN4O4 and a molecular weight of 491.03 g/mol. Its IUPAC name is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate
PubChem CID11248875
Molecular FormulaC25H35ClN4O4
Molecular Weight491.03 g/mol
Exact Mass490.23
IUPAC Nameethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate
SMILESCCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C(C)C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C25H35ClN4O4/c1-7-10-13-28(8-2)22-14-18(6)27-25(24(22)30(32)33)29(16-23(31)34-9-3)21-12-11-19(17(4)5)15-20(21)26/h11-12,14-15,17H,7-10,13,16H2,1-6H3
InChIKeyUWIFOVUDUDGNNC-UHFFFAOYSA-N
XLogP6.40
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate (CID 11248875) is ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate is CCCCN(CC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C(C)C)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
The InChIKey is UWIFOVUDUDGNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O4/c1-7-10-13-28(8-2)22-14-18(6)27-25(24(22)30(32)33)29(16-23(31)34-9-3)21-12-11-19(17(4)5)15-20(21)26/h11-12,14-15,17H,7-10,13,16H2,1-6H3.
What are the key properties of ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate?
ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate has a molecular weight of 491.03 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]-2-chloro-4-propan-2-ylanilino)acetate is sourced from PubChem (CID 11248875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).