(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide

C15H23N3O4 — CID 146370629

IUPAC(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide
SMILESC=CC(=O)NCCNC(=O)/C=C/C=C/C(=O)NC(C)(C)CO
InChIInChI=1S/C15H23N3O4/c1-4-12(20)16-9-10-17-13(21)7-5-6-8-14(22)18-15(2,3)11-19/h4-8,19H,1,9-11H2,2-3H3,(H,16,20)(H,17,21)(H,18,22)/b7-5+,8-6+
InChIKeyHPNKSAXKNUMZNW-KQQUZDAGSA-N
MW309.37 g/mol
LogP-0.60
Rot. Bonds9

About (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide

(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide (PubChem CID 146370629) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide.

Molecular Properties

Compound Name(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide
PubChem CID146370629
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide
SMILESC=CC(=O)NCCNC(=O)/C=C/C=C/C(=O)NC(C)(C)CO
InChIInChI=1S/C15H23N3O4/c1-4-12(20)16-9-10-17-13(21)7-5-6-8-14(22)18-15(2,3)11-19/h4-8,19H,1,9-11H2,2-3H3,(H,16,20)(H,17,21)(H,18,22)/b7-5+,8-6+
InChIKeyHPNKSAXKNUMZNW-KQQUZDAGSA-N
XLogP-0.60
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 19357497
N-(3-amino-3-methylbutyl)prop-2-enamide
CID 18522820
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid
CID 174997807
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
CID 174542522
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367
2-(prop-2-enoylamino)ethyl N-tert-butylcarbamate
CID 143586644
N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide
CID 146374463
(Z)-N-(4-hydroxy-2-methylbutan-2-yl)-4-oxobut-2-enamide
CID 167491092
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
3-(prop-2-enoylamino)propanoyl iodide
CID 178000276

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide?
The IUPAC name of (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide (CID 146370629) is (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide.
What is the SMILES notation for (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide?
The canonical SMILES for (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide is C=CC(=O)NCCNC(=O)/C=C/C=C/C(=O)NC(C)(C)CO.
What is the InChIKey of (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide?
The InChIKey is HPNKSAXKNUMZNW-KQQUZDAGSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-12(20)16-9-10-17-13(21)7-5-6-8-14(22)18-15(2,3)11-19/h4-8,19H,1,9-11H2,2-3H3,(H,16,20)(H,17,21)(H,18,22)/b7-5+,8-6+.
What are the key properties of (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide?
(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide has a molecular weight of 309.37 g/mol, XLogP of -0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide is sourced from PubChem (CID 146370629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).