5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C18H27N3O2 — CID 119394601

IUPAC5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc2c(cc1C)OC(C(=O)NCCCN1CCNCC1)C2
InChIInChI=1S/C18H27N3O2/c1-13-10-15-12-17(23-16(15)11-14(13)2)18(22)20-4-3-7-21-8-5-19-6-9-21/h10-11,17,19H,3-9,12H2,1-2H3,(H,20,22)
InChIKeyVXTLZIKHBCRKII-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.02
Rot. Bonds5

About 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide

5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 119394601) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID119394601
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc2c(cc1C)OC(C(=O)NCCCN1CCNCC1)C2
InChIInChI=1S/C18H27N3O2/c1-13-10-15-12-17(23-16(15)11-14(13)2)18(22)20-4-3-7-21-8-5-19-6-9-21/h10-11,17,19H,3-9,12H2,1-2H3,(H,20,22)
InChIKeyVXTLZIKHBCRKII-UHFFFAOYSA-N
XLogP1.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119447753
(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
CID 124691328
5,6-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120645055
3-hydroxy-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443390
3-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 119394236
ethyl 2-oxo-2-(3-piperazin-1-ylpropylamino)acetate
CID 61408291
2-(2-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 43443368
N-(1-aminohexan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668837
ethane;molecular hydrogen;N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 142349997
1-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 102553850
N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994993
2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390590

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 119394601) is 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cc2c(cc1C)OC(C(=O)NCCCN1CCNCC1)C2.
What is the InChIKey of 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VXTLZIKHBCRKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13-10-15-12-17(23-16(15)11-14(13)2)18(22)20-4-3-7-21-8-5-19-6-9-21/h10-11,17,19H,3-9,12H2,1-2H3,(H,20,22).
What are the key properties of 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119394601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).