(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine

C18H25N3O — CID 100737963

IUPAC(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine
SMILESCc1cc([C@H](C)NCc2ccnc(N3CCCC3)c2)oc1C
InChIInChI=1S/C18H25N3O/c1-13-10-17(22-15(13)3)14(2)20-12-16-6-7-19-18(11-16)21-8-4-5-9-21/h6-7,10-11,14,20H,4-5,8-9,12H2,1-3H3/t14-/m0/s1
InChIKeyVTOLEMDHVGYKAG-AWEZNQCLSA-N
MW299.42 g/mol
LogP3.74
Rot. Bonds5

About (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine

(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine (PubChem CID 100737963) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine
PubChem CID100737963
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine
SMILESCc1cc([C@H](C)NCc2ccnc(N3CCCC3)c2)oc1C
InChIInChI=1S/C18H25N3O/c1-13-10-17(22-15(13)3)14(2)20-12-16-6-7-19-18(11-16)21-8-4-5-9-21/h6-7,10-11,14,20H,4-5,8-9,12H2,1-3H3/t14-/m0/s1
InChIKeyVTOLEMDHVGYKAG-AWEZNQCLSA-N
XLogP3.74
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine (CID 100737963) is (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine is Cc1cc([C@H](C)NCc2ccnc(N3CCCC3)c2)oc1C.
What is the InChIKey of (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine?
The InChIKey is VTOLEMDHVGYKAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13-10-17(22-15(13)3)14(2)20-12-16-6-7-19-18(11-16)21-8-4-5-9-21/h6-7,10-11,14,20H,4-5,8-9,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine?
(1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine has a molecular weight of 299.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,5-dimethylfuran-2-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 100737963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).