ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide

C16H25N3O — CID 143246206

IUPACethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide
SMILESCC.CC.Cc1cncn1Cc1cccc(NC=O)c1
InChIInChI=1S/C12H13N3O.2C2H6/c1-10-6-13-8-15(10)7-11-3-2-4-12(5-11)14-9-16;2*1-2/h2-6,8-9H,7H2,1H3,(H,14,16);2*1-2H3
InChIKeyIVTOMUASXSEQLF-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.86
Rot. Bonds4

About ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide

ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide (PubChem CID 143246206) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide.

Molecular Properties

Compound Nameethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide
PubChem CID143246206
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Nameethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide
SMILESCC.CC.Cc1cncn1Cc1cccc(NC=O)c1
InChIInChI=1S/C12H13N3O.2C2H6/c1-10-6-13-8-15(10)7-11-3-2-4-12(5-11)14-9-16;2*1-2/h2-6,8-9H,7H2,1H3,(H,14,16);2*1-2H3
InChIKeyIVTOMUASXSEQLF-UHFFFAOYSA-N
XLogP3.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide?
The IUPAC name of ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide (CID 143246206) is ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide.
What is the SMILES notation for ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide?
The canonical SMILES for ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide is CC.CC.Cc1cncn1Cc1cccc(NC=O)c1.
What is the InChIKey of ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide?
The InChIKey is IVTOMUASXSEQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.2C2H6/c1-10-6-13-8-15(10)7-11-3-2-4-12(5-11)14-9-16;2*1-2/h2-6,8-9H,7H2,1H3,(H,14,16);2*1-2H3.
What are the key properties of ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide?
ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide has a molecular weight of 275.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[(5-methylimidazol-1-yl)methyl]phenyl]formamide is sourced from PubChem (CID 143246206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).