N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide

C19H19N3O2 — CID 4637422

IUPACN-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)C1Cc2c(ccc3ccccc23)O1
InChIInChI=1S/C19H19N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11,13,18H,3,8,10,12H2,(H,21,23)
InChIKeyWJIJSOPYKDTGLU-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.55
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide

N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide (PubChem CID 4637422) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
PubChem CID4637422
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)C1Cc2c(ccc3ccccc23)O1
InChIInChI=1S/C19H19N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11,13,18H,3,8,10,12H2,(H,21,23)
InChIKeyWJIJSOPYKDTGLU-UHFFFAOYSA-N
XLogP2.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.55
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

(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
N-(2-chloroethyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
CID 3472985
N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 61324510
N-(3-imidazol-1-ylpropyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925993
(2R)-1,2-dihydrobenzo[e][1]benzofuran-2-carbohydrazide
CID 6933934
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 97084572
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134
N-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51162140
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(3-imidazol-1-ylpropyl)propanamide
CID 84567261

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide (CID 4637422) is N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide is O=C(NCCCn1ccnc1)C1Cc2c(ccc3ccccc23)O1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide?
The InChIKey is WJIJSOPYKDTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11,13,18H,3,8,10,12H2,(H,21,23).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 4637422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).