N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide

C19H27N3O — CID 123581719

IUPACN-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide
SMILESC=C(C)C(C=CC)=C(C=C(C)C)C(=O)NCCCn1ccnc1
InChIInChI=1S/C19H27N3O/c1-6-8-17(16(4)5)18(13-15(2)3)19(23)21-9-7-11-22-12-10-20-14-22/h6,8,10,12-14H,4,7,9,11H2,1-3,5H3,(H,21,23)
InChIKeySHMTUUZDQWQODG-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.80
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide

N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide (PubChem CID 123581719) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide
PubChem CID123581719
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide
SMILESC=C(C)C(C=CC)=C(C=C(C)C)C(=O)NCCCn1ccnc1
InChIInChI=1S/C19H27N3O/c1-6-8-17(16(4)5)18(13-15(2)3)19(23)21-9-7-11-22-12-10-20-14-22/h6,8,10,12-14H,4,7,9,11H2,1-3,5H3,(H,21,23)
InChIKeySHMTUUZDQWQODG-UHFFFAOYSA-N
XLogP3.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide (CID 123581719) is N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide is C=C(C)C(C=CC)=C(C=C(C)C)C(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide?
The InChIKey is SHMTUUZDQWQODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-6-8-17(16(4)5)18(13-15(2)3)19(23)21-9-7-11-22-12-10-20-14-22/h6,8,10,12-14H,4,7,9,11H2,1-3,5H3,(H,21,23).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide?
N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide has a molecular weight of 313.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(2-methylprop-1-enyl)-3-prop-1-en-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 123581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).