ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate

C20H29N3O5 — CID 135177057

IUPACethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cnc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N3O5/c1-5-28-19(24)10-15(4)16-11-18(23(25)26)20(21-12-16)22(13-14(2)3)17-6-8-27-9-7-17/h10-12,14,17H,5-9,13H2,1-4H3/b15-10+
InChIKeyCYHVTWVMBQKVOD-XNTDXEJSSA-N
MW391.47 g/mol
LogP3.60
Rot. Bonds8

About ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate

ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate (PubChem CID 135177057) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
PubChem CID135177057
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cnc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N3O5/c1-5-28-19(24)10-15(4)16-11-18(23(25)26)20(21-12-16)22(13-14(2)3)17-6-8-27-9-7-17/h10-12,14,17H,5-9,13H2,1-4H3/b15-10+
InChIKeyCYHVTWVMBQKVOD-XNTDXEJSSA-N
XLogP3.60
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177284
(3R)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]butanoic acid
CID 135151898
(Z)-3-[3-fluoro-4-[2-methylpropyl(oxan-4-yl)amino]-5-nitrophenyl]but-2-enoic acid
CID 135153794
6-[cyclopropyl(3-methylbutyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81448193
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
CID 87556169
1-[1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropyl]ethanone
CID 157158321
methyl 1-[5-[2-methylpropyl(oxan-4-yl)amino]-4-nitro-2-pyridinyl]cyclopropane-1-carboxylate
CID 137373308
methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
CID 130331116
6-[butyl(cyclopropyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470368
cyclopropane;ethyl (E)-3-(7-nitro-3-phenyl-2,3-dihydro-1-benzofuran-5-yl)but-2-enoate
CID 153397391
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate (CID 135177057) is ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate is CCOC(=O)/C=C(\C)c1cnc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
The InChIKey is CYHVTWVMBQKVOD-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-28-19(24)10-15(4)16-11-18(23(25)26)20(21-12-16)22(13-14(2)3)17-6-8-27-9-7-17/h10-12,14,17H,5-9,13H2,1-4H3/b15-10+.
What are the key properties of ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate has a molecular weight of 391.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate is sourced from PubChem (CID 135177057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).