ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate

C25H30ClN5O4 — CID 11237357

IUPACethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate
SMILESCCCN(CC1CCC1)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C25H30ClN5O4/c1-4-11-29(15-18-7-6-8-18)22-12-17(3)28-25(24(22)31(33)34)30(16-23(32)35-5-2)21-10-9-19(14-27)13-20(21)26/h9-10,12-13,18H,4-8,11,15-16H2,1-3H3
InChIKeyMHNFNKWDFYDLAL-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.54
Rot. Bonds11

About ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate

ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate (PubChem CID 11237357) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate
PubChem CID11237357
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Nameethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate
SMILESCCCN(CC1CCC1)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C25H30ClN5O4/c1-4-11-29(15-18-7-6-8-18)22-12-17(3)28-25(24(22)31(33)34)30(16-23(32)35-5-2)21-10-9-19(14-27)13-20(21)26/h9-10,12-13,18H,4-8,11,15-16H2,1-3H3
InChIKeyMHNFNKWDFYDLAL-UHFFFAOYSA-N
XLogP5.54
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.54
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'}

Analyze ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate with MolForge

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Related Compounds

CID 68796879
CID 68796879
CID 11191655
CID 11191655
CID 11202295
CID 11202295
CID 11222949
CID 11222949
CID 11223952
CID 11223952
CID 11248875
CID 11248875
CID 11249191
CID 11249191
CID 11306009
CID 11306009
CID 11326673
CID 11326673
CID 11329174
CID 11329174
CID 11341135
CID 11341135
CID 11374892
CID 11374892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate?
The IUPAC name of ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate (CID 11237357) is ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate?
The canonical SMILES for ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate is CCCN(CC1CCC1)c1cc(C)nc(N(CC(=O)OCC)c2ccc(C#N)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate?
The InChIKey is MHNFNKWDFYDLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-4-11-29(15-18-7-6-8-18)22-12-17(3)28-25(24(22)31(33)34)30(16-23(32)35-5-2)21-10-9-19(14-27)13-20(21)26/h9-10,12-13,18H,4-8,11,15-16H2,1-3H3.
What are the key properties of ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate?
ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate has a molecular weight of 500.00 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-cyano-N-[4-[cyclobutylmethyl(propyl)amino]-6-methyl-3-nitro-2-pyridinyl]anilino)acetate is sourced from PubChem (CID 11237357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).