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

C25H35ClN4O5 — CID 11341135

IUPACethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate
SMILESCCCN(CCOC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C(C)C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C25H35ClN4O5/c1-7-11-28(12-13-34-6)22-14-18(5)27-25(24(22)30(32)33)29(16-23(31)35-8-2)21-10-9-19(17(3)4)15-20(21)26/h9-10,14-15,17H,7-8,11-13,16H2,1-6H3
InChIKeyUMELHEHAEWIMDE-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.64
Rot. Bonds13

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

ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate (PubChem CID 11341135) has the molecular formula C25H35ClN4O5 and a molecular weight of 507.03 g/mol. Its IUPAC name is ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate
PubChem CID11341135
Molecular FormulaC25H35ClN4O5
Molecular Weight507.03 g/mol
Exact Mass506.23
IUPAC Nameethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate
SMILESCCCN(CCOC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C(C)C)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C25H35ClN4O5/c1-7-11-28(12-13-34-6)22-14-18(5)27-25(24(22)30(32)33)29(16-23(31)35-8-2)21-10-9-19(17(3)4)15-20(21)26/h9-10,14-15,17H,7-8,11-13,16H2,1-6H3
InChIKeyUMELHEHAEWIMDE-UHFFFAOYSA-N
XLogP5.64
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate (CID 11341135) is ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate is CCCN(CCOC)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C(C)C)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate?
The InChIKey is UMELHEHAEWIMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O5/c1-7-11-28(12-13-34-6)22-14-18(5)27-25(24(22)30(32)33)29(16-23(31)35-8-2)21-10-9-19(17(3)4)15-20(21)26/h9-10,14-15,17H,7-8,11-13,16H2,1-6H3.
What are the key properties of ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate?
ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate has a molecular weight of 507.03 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-N-[4-[2-methoxyethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]-4-propan-2-ylanilino)acetate is sourced from PubChem (CID 11341135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).