methyl N-(4-butylphenyl)benzenecarboximidate

C18H21NO — CID 22020473

IUPACmethyl N-(4-butylphenyl)benzenecarboximidate
SMILESCCCCc1ccc(/N=C(\OC)c2ccccc2)cc1
InChIInChI=1S/C18H21NO/c1-3-4-8-15-11-13-17(14-12-15)19-18(20-2)16-9-6-5-7-10-16/h5-7,9-14H,3-4,8H2,1-2H3/b19-18-
InChIKeyLARPRQNNZWHZPB-HNENSFHCSA-N
MW267.37 g/mol
LogP4.75
Rot. Bonds5

About methyl N-(4-butylphenyl)benzenecarboximidate

methyl N-(4-butylphenyl)benzenecarboximidate (PubChem CID 22020473) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl N-(4-butylphenyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-(4-butylphenyl)benzenecarboximidate
PubChem CID22020473
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Namemethyl N-(4-butylphenyl)benzenecarboximidate
SMILESCCCCc1ccc(/N=C(\OC)c2ccccc2)cc1
InChIInChI=1S/C18H21NO/c1-3-4-8-15-11-13-17(14-12-15)19-18(20-2)16-9-6-5-7-10-16/h5-7,9-14H,3-4,8H2,1-2H3/b19-18-
InChIKeyLARPRQNNZWHZPB-HNENSFHCSA-N
XLogP4.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-butylphenyl)benzenecarboximidate?
The IUPAC name of methyl N-(4-butylphenyl)benzenecarboximidate (CID 22020473) is methyl N-(4-butylphenyl)benzenecarboximidate.
What is the SMILES notation for methyl N-(4-butylphenyl)benzenecarboximidate?
The canonical SMILES for methyl N-(4-butylphenyl)benzenecarboximidate is CCCCc1ccc(/N=C(\OC)c2ccccc2)cc1.
What is the InChIKey of methyl N-(4-butylphenyl)benzenecarboximidate?
The InChIKey is LARPRQNNZWHZPB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-4-8-15-11-13-17(14-12-15)19-18(20-2)16-9-6-5-7-10-16/h5-7,9-14H,3-4,8H2,1-2H3/b19-18-.
What are the key properties of methyl N-(4-butylphenyl)benzenecarboximidate?
methyl N-(4-butylphenyl)benzenecarboximidate has a molecular weight of 267.37 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-butylphenyl)benzenecarboximidate is sourced from PubChem (CID 22020473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).