N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C16H25N3O — CID 47016929

IUPACN-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCCCn2ccnc2)C1(C)C
InChIInChI=1S/C16H25N3O/c1-12(2)10-13-14(16(13,3)4)15(20)18-6-5-8-19-9-7-17-11-19/h7,9-11,13-14H,5-6,8H2,1-4H3,(H,18,20)
InChIKeyXBAQGFXHFZLHES-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.63
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 47016929) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID47016929
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=CC1C(C(=O)NCCCn2ccnc2)C1(C)C
InChIInChI=1S/C16H25N3O/c1-12(2)10-13-14(16(13,3)4)15(20)18-6-5-8-19-9-7-17-11-19/h7,9-11,13-14H,5-6,8H2,1-4H3,(H,18,20)
InChIKeyXBAQGFXHFZLHES-UHFFFAOYSA-N
XLogP2.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 47016929) is N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=CC1C(C(=O)NCCCn2ccnc2)C1(C)C.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is XBAQGFXHFZLHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(2)10-13-14(16(13,3)4)15(20)18-6-5-8-19-9-7-17-11-19/h7,9-11,13-14H,5-6,8H2,1-4H3,(H,18,20).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
N-(3-imidazol-1-ylpropyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 275.40 g/mol, XLogP of 2.63, 6 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-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 47016929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).