N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide

C14H15N3O3 — CID 22355406

IUPACN-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cccc2c1OCO2
InChIInChI=1S/C14H15N3O3/c18-14(16-5-2-7-17-8-6-15-9-17)11-3-1-4-12-13(11)20-10-19-12/h1,3-4,6,8-9H,2,5,7,10H2,(H,16,18)
InChIKeyNNBRDIKDRTUANJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.43
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide

N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide (PubChem CID 22355406) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide
PubChem CID22355406
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cccc2c1OCO2
InChIInChI=1S/C14H15N3O3/c18-14(16-5-2-7-17-8-6-15-9-17)11-3-1-4-12-13(11)20-10-19-12/h1,3-4,6,8-9H,2,5,7,10H2,(H,16,18)
InChIKeyNNBRDIKDRTUANJ-UHFFFAOYSA-N
XLogP1.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
2-(dimethylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 110463562
N-(3-imidazol-1-ylpropyl)-1H-indole-7-carboxamide
CID 22139224
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
N-(3-imidazol-1-ylpropyl)-2-(methylamino)pyridine-3-carboxamide
CID 55134426
2-(2,2-dimethylpropanoylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 2929720
N-(3-imidazol-1-ylpropyl)-2-methylfuran-3-carboxamide
CID 3766728
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336
2-chloro-N-(4-imidazol-1-ylbutyl)furan-3-carboxamide
CID 106686683

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide (CID 22355406) is N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide is O=C(NCCCn1ccnc1)c1cccc2c1OCO2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide?
The InChIKey is NNBRDIKDRTUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-14(16-5-2-7-17-8-6-15-9-17)11-3-1-4-12-13(11)20-10-19-12/h1,3-4,6,8-9H,2,5,7,10H2,(H,16,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide?
N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 22355406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).