3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C19H24N2O3 — CID 94816645

IUPAC3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC/C=C/C=C/C(=O)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C19H24N2O3/c1-2-3-4-10-18(22)20-13-15-7-5-8-16(12-15)19(23)21-14-17-9-6-11-24-17/h2-5,7-8,10,12,17H,6,9,11,13-14H2,1H3,(H,20,22)(H,21,23)/b3-2+,10-4+/t17-/m1/s1
InChIKeyWIHQAFXZBDJQHM-ISDVNKQXSA-N
MW328.41 g/mol
LogP2.34
Rot. Bonds7

About 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 94816645) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID94816645
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC/C=C/C=C/C(=O)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C19H24N2O3/c1-2-3-4-10-18(22)20-13-15-7-5-8-16(12-15)19(23)21-14-17-9-6-11-24-17/h2-5,7-8,10,12,17H,6,9,11,13-14H2,1H3,(H,20,22)(H,21,23)/b3-2+,10-4+/t17-/m1/s1
InChIKeyWIHQAFXZBDJQHM-ISDVNKQXSA-N
XLogP2.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94816644
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
3-[[4-(methylamino)butanoylamino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751881
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751901
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
3-[(1-cyclobutylethylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 75382929
3-[(4-aminopentanoylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 120561368
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110990068
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 120590388
3-amino-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119751885
3-N-[(3-methylphenyl)methyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103890

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 94816645) is 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is C/C=C/C=C/C(=O)NCc1cccc(C(=O)NC[C@H]2CCCO2)c1.
What is the InChIKey of 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is WIHQAFXZBDJQHM-ISDVNKQXSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-3-4-10-18(22)20-13-15-7-5-8-16(12-15)19(23)21-14-17-9-6-11-24-17/h2-5,7-8,10,12,17H,6,9,11,13-14H2,1H3,(H,20,22)(H,21,23)/b3-2+,10-4+/t17-/m1/s1.
What are the key properties of 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 328.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 94816645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).