N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine

C16H23N3O — CID 129215274

IUPACN-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine
SMILESCOC1=CC=CCC(NCCCn2cc(C)nc2C)=C1
InChIInChI=1S/C16H23N3O/c1-13-12-19(14(2)18-13)10-6-9-17-15-7-4-5-8-16(11-15)20-3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyPLUZMRFYESAPGW-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds6

About N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine

N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine (PubChem CID 129215274) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine
PubChem CID129215274
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine
SMILESCOC1=CC=CCC(NCCCn2cc(C)nc2C)=C1
InChIInChI=1S/C16H23N3O/c1-13-12-19(14(2)18-13)10-6-9-17-15-7-4-5-8-16(11-15)20-3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyPLUZMRFYESAPGW-UHFFFAOYSA-N
XLogP2.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-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 N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine (CID 129215274) is N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine is COC1=CC=CCC(NCCCn2cc(C)nc2C)=C1.
What is the InChIKey of N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine?
The InChIKey is PLUZMRFYESAPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13-12-19(14(2)18-13)10-6-9-17-15-7-4-5-8-16(11-15)20-3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3.
What are the key properties of N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine?
N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine has a molecular weight of 273.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dimethylimidazol-1-yl)propyl]-3-methoxycyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 129215274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).