3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide

C20H23N3O2 — CID 86779911

IUPAC3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCNCc2cccnc2)oc2c(C)cccc12
InChIInChI=1S/C20H23N3O2/c1-14-6-3-8-17-15(2)19(25-18(14)17)20(24)23-11-5-10-22-13-16-7-4-9-21-12-16/h3-4,6-9,12,22H,5,10-11,13H2,1-2H3,(H,23,24)
InChIKeyVCSCUBZAKKIEKF-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.35
Rot. Bonds7

About 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide

3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide (PubChem CID 86779911) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide
PubChem CID86779911
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCCNCc2cccnc2)oc2c(C)cccc12
InChIInChI=1S/C20H23N3O2/c1-14-6-3-8-17-15(2)19(25-18(14)17)20(24)23-11-5-10-22-13-16-7-4-9-21-12-16/h3-4,6-9,12,22H,5,10-11,13H2,1-2H3,(H,23,24)
InChIKeyVCSCUBZAKKIEKF-UHFFFAOYSA-N
XLogP3.35
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.35
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

4-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1,2-oxazole-5-carboxamide
CID 66335871
2-fluoro-3-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]benzamide;hydrochloride
CID 86779912
3,7-dimethyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119504301
3-fluoro-5-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 86779903
2,5-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]pyrazole-3-carboxamide
CID 66126278
N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-2-carboxamide
CID 43600549
6-chloro-N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-2-carboxamide
CID 86779907
N-[3-[4-[3-[[4-oxo-4-(pyridin-3-ylmethylamino)butanoyl]amino]propylamino]butylamino]propyl]-N'-(pyridin-3-ylmethyl)butanediamide
CID 164614008
3,7-dimethyl-N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 47366244
6-chloro-N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-2-carboxamide;hydrochloride
CID 86779906
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242689

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide (CID 86779911) is 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCCNCc2cccnc2)oc2c(C)cccc12.
What is the InChIKey of 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide?
The InChIKey is VCSCUBZAKKIEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-6-3-8-17-15(2)19(25-18(14)17)20(24)23-11-5-10-22-13-16-7-4-9-21-12-16/h3-4,6-9,12,22H,5,10-11,13H2,1-2H3,(H,23,24).
What are the key properties of 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide?
3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86779911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).