N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide

C13H22N2O — CID 178083111

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide
SMILESC=C/C=C\C(=C/C)NC(=O)C(CCC)NC
InChIInChI=1S/C13H22N2O/c1-5-8-10-11(7-3)15-13(16)12(14-4)9-6-2/h5,7-8,10,12,14H,1,6,9H2,2-4H3,(H,15,16)/b10-8-,11-7+
InChIKeyXQLGAGSROMXLQG-FIUNUOGESA-N
MW222.33 g/mol
LogP2.14
Rot. Bonds7

About N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide

N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide (PubChem CID 178083111) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide
PubChem CID178083111
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide
SMILESC=C/C=C\C(=C/C)NC(=O)C(CCC)NC
InChIInChI=1S/C13H22N2O/c1-5-8-10-11(7-3)15-13(16)12(14-4)9-6-2/h5,7-8,10,12,14H,1,6,9H2,2-4H3,(H,15,16)/b10-8-,11-7+
InChIKeyXQLGAGSROMXLQG-FIUNUOGESA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-3-yl]-5-(methylamino)pentanamide
CID 89214855
N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide
CID 143541698
2-[[(2Z)-2-(dipropylamino)-3-fluoropenta-2,4-dienyl]amino]-N-methylpentanamide
CID 177355208
(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one
CID 54026613
N-buta-1,3-dien-2-yl-2-(methylamino)-4-oxopentanamide
CID 88880435
5-amino-N-[(2Z,4E)-4-[ethyl(prop-2-enyl)amino]hepta-2,4,6-trienyl]pentanamide
CID 89215079
(2S)-N-ethyl-2-(ethylamino)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]propanamide
CID 89347279
N-(2-aminoprop-2-enyl)pentanamide
CID 90253964
(2S)-2-amino-N-[(2E,4Z)-hepta-2,4-dienyl]pentanamide
CID 118439844
N-(2-aminoprop-2-enyl)-4-(methylamino)pentanamide
CID 118974811
(2S)-2-amino-N-hepta-2,4-dienylpentanamide
CID 123283796
(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide
CID 134271019

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide (CID 178083111) is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide is C=C/C=C\C(=C/C)NC(=O)C(CCC)NC.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide?
The InChIKey is XQLGAGSROMXLQG-FIUNUOGESA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-8-10-11(7-3)15-13(16)12(14-4)9-6-2/h5,7-8,10,12,14H,1,6,9H2,2-4H3,(H,15,16)/b10-8-,11-7+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide?
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide has a molecular weight of 222.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(methylamino)pentanamide is sourced from PubChem (CID 178083111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).