3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid

C18H21N3O4 — CID 122552990

IUPAC3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid
SMILESNCCCC1CC1c1cn(-c2ccc3occc3c2)cn1.O=C(O)O
InChIInChI=1S/C17H19N3O.CH2O3/c18-6-1-2-12-9-15(12)16-10-20(11-19-16)14-3-4-17-13(8-14)5-7-21-17;2-1(3)4/h3-5,7-8,10-12,15H,1-2,6,9,18H2;(H2,2,3,4)
InChIKeyJIBFGDASMLGYTB-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid

3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid (PubChem CID 122552990) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid.

Molecular Properties

Compound Name3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid
PubChem CID122552990
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid
SMILESNCCCC1CC1c1cn(-c2ccc3occc3c2)cn1.O=C(O)O
InChIInChI=1S/C17H19N3O.CH2O3/c18-6-1-2-12-9-15(12)16-10-20(11-19-16)14-3-4-17-13(8-14)5-7-21-17;2-1(3)4/h3-5,7-8,10-12,15H,1-2,6,9,18H2;(H2,2,3,4)
InChIKeyJIBFGDASMLGYTB-UHFFFAOYSA-N
XLogP3.68
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid?
The IUPAC name of 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid (CID 122552990) is 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid.
What is the SMILES notation for 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid?
The canonical SMILES for 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid is NCCCC1CC1c1cn(-c2ccc3occc3c2)cn1.O=C(O)O.
What is the InChIKey of 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid?
The InChIKey is JIBFGDASMLGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.CH2O3/c18-6-1-2-12-9-15(12)16-10-20(11-19-16)14-3-4-17-13(8-14)5-7-21-17;2-1(3)4/h3-5,7-8,10-12,15H,1-2,6,9,18H2;(H2,2,3,4).
What are the key properties of 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid?
3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid has a molecular weight of 343.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-benzofuran-5-yl)imidazol-4-yl]cyclopropyl]propan-1-amine;carbonic acid is sourced from PubChem (CID 122552990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).