N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide

C18H21N3O2 — CID 46963604

IUPACN-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCCn2ccnc2)oc2c(C)cccc12
InChIInChI=1S/C18H21N3O2/c1-13-6-5-7-15-14(2)17(23-16(13)15)18(22)20-8-3-4-10-21-11-9-19-12-21/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,20,22)
InChIKeyDUHVRJKHZBXJPK-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.46
Rot. Bonds6

About N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide

N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 46963604) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide
PubChem CID46963604
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCCn2ccnc2)oc2c(C)cccc12
InChIInChI=1S/C18H21N3O2/c1-13-6-5-7-15-14(2)17(23-16(13)15)18(22)20-8-3-4-10-21-11-9-19-12-21/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,20,22)
InChIKeyDUHVRJKHZBXJPK-UHFFFAOYSA-N
XLogP3.46
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3585487
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CID 13663090
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CID 145362851
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CID 145362852
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CID 145362859
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CID 4555995
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Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide (CID 46963604) is N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCCCn2ccnc2)oc2c(C)cccc12.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is DUHVRJKHZBXJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-6-5-7-15-14(2)17(23-16(13)15)18(22)20-8-3-4-10-21-11-9-19-12-21/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,20,22).
What are the key properties of N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide?
N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-3,7-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46963604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).