N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide

C15H23N3O — CID 144790249

IUPACN-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide
SMILESC=C/C=C\C(/N=C(/C=C)C(=O)NCCCN)=C(C)C
InChIInChI=1S/C15H23N3O/c1-5-7-9-14(12(3)4)18-13(6-2)15(19)17-11-8-10-16/h5-7,9H,1-2,8,10-11,16H2,3-4H3,(H,17,19)/b9-7-,18-13+
InChIKeyXQMSPNHBEIVHBG-FGQDEARFSA-N
MW261.37 g/mol
LogP2.11
Rot. Bonds8

About N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide

N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide (PubChem CID 144790249) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide
PubChem CID144790249
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC NameN-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide
SMILESC=C/C=C\C(/N=C(/C=C)C(=O)NCCCN)=C(C)C
InChIInChI=1S/C15H23N3O/c1-5-7-9-14(12(3)4)18-13(6-2)15(19)17-11-8-10-16/h5-7,9H,1-2,8,10-11,16H2,3-4H3,(H,17,19)/b9-7-,18-13+
InChIKeyXQMSPNHBEIVHBG-FGQDEARFSA-N
XLogP2.11
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide?
The IUPAC name of N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide (CID 144790249) is N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide?
The canonical SMILES for N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide is C=C/C=C\C(/N=C(/C=C)C(=O)NCCCN)=C(C)C.
What is the InChIKey of N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide?
The InChIKey is XQMSPNHBEIVHBG-FGQDEARFSA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-7-9-14(12(3)4)18-13(6-2)15(19)17-11-8-10-16/h5-7,9H,1-2,8,10-11,16H2,3-4H3,(H,17,19)/b9-7-,18-13+.
What are the key properties of N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide?
N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide has a molecular weight of 261.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]iminobut-3-enamide is sourced from PubChem (CID 144790249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).