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

C19H27N3O5 — CID 135177284

IUPACmethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cnc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O5/c1-13(2)12-21(16-5-7-27-8-6-16)19-17(22(24)25)10-15(11-20-19)14(3)9-18(23)26-4/h9-11,13,16H,5-8,12H2,1-4H3/b14-9+
InChIKeyBDHJKVRRCSBYDP-NTEUORMPSA-N
MW377.44 g/mol
LogP3.21
Rot. Bonds7

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

methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate (PubChem CID 135177284) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
PubChem CID135177284
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namemethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cnc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O5/c1-13(2)12-21(16-5-7-27-8-6-16)19-17(22(24)25)10-15(11-20-19)14(3)9-18(23)26-4/h9-11,13,16H,5-8,12H2,1-4H3/b14-9+
InChIKeyBDHJKVRRCSBYDP-NTEUORMPSA-N
XLogP3.21
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.21
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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Launch Full Analysis

Related Compounds

ethyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate
CID 135177057
(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
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
1-[1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropyl]ethanone
CID 157158321
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]-2-methylpropanoate
CID 87556169
1-[5-amino-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]cyclopropane-1-carbaldehyde;methoxyethane
CID 142509439
6-[cyclopropyl(2-methylpropyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403907
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate (CID 135177284) is methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate is COC(=O)/C=C(\C)c1cnc(N(CC(C)C)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
The InChIKey is BDHJKVRRCSBYDP-NTEUORMPSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13(2)12-21(16-5-7-27-8-6-16)19-17(22(24)25)10-15(11-20-19)14(3)9-18(23)26-4/h9-11,13,16H,5-8,12H2,1-4H3/b14-9+.
What are the key properties of methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate?
methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-[2-methylpropyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]but-2-enoate is sourced from PubChem (CID 135177284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).