1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine

C18H25N3 — CID 135280912

IUPAC1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine
SMILESC=CCNC(CCC)C1=CC=C(C2=NCC(C)=N2)CC=C1
InChIInChI=1S/C18H25N3/c1-4-7-17(19-12-5-2)15-8-6-9-16(11-10-15)18-20-13-14(3)21-18/h5-6,8,10-11,17,19H,2,4,7,9,12-13H2,1,3H3
InChIKeyPFCAIIDAIYGIKK-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.62
Rot. Bonds7

About 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine

1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine (PubChem CID 135280912) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Name1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine
PubChem CID135280912
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine
SMILESC=CCNC(CCC)C1=CC=C(C2=NCC(C)=N2)CC=C1
InChIInChI=1S/C18H25N3/c1-4-7-17(19-12-5-2)15-8-6-9-16(11-10-15)18-20-13-14(3)21-18/h5-6,8,10-11,17,19H,2,4,7,9,12-13H2,1,3H3
InChIKeyPFCAIIDAIYGIKK-UHFFFAOYSA-N
XLogP3.62
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine?
The IUPAC name of 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine (CID 135280912) is 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine.
What is the SMILES notation for 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine?
The canonical SMILES for 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine is C=CCNC(CCC)C1=CC=C(C2=NCC(C)=N2)CC=C1.
What is the InChIKey of 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine?
The InChIKey is PFCAIIDAIYGIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-4-7-17(19-12-5-2)15-8-6-9-16(11-10-15)18-20-13-14(3)21-18/h5-6,8,10-11,17,19H,2,4,7,9,12-13H2,1,3H3.
What are the key properties of 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine?
1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine has a molecular weight of 283.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4H-imidazol-2-yl)cyclohepta-1,3,6-trien-1-yl]-N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 135280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).