1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide

C18H20N6O2 — CID 86567033

IUPAC1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cccc(C(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C18H20N6O2/c25-17(21-6-4-15-9-19-11-23-15)13-2-1-3-14(8-13)18(26)22-7-5-16-10-20-12-24-16/h1-3,8-12H,4-7H2,(H,19,23)(H,20,24)(H,21,25)(H,22,26)
InChIKeyROSNIOAWJWZICE-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.08
Rot. Bonds8

About 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 86567033) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide
PubChem CID86567033
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cccc(C(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C18H20N6O2/c25-17(21-6-4-15-9-19-11-23-15)13-2-1-3-14(8-13)18(26)22-7-5-16-10-20-12-24-16/h1-3,8-12H,4-7H2,(H,19,23)(H,20,24)(H,21,25)(H,22,26)
InChIKeyROSNIOAWJWZICE-UHFFFAOYSA-N
XLogP1.08
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide (CID 86567033) is 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide is O=C(NCCc1cnc[nH]1)c1cccc(C(=O)NCCc2cnc[nH]2)c1.
What is the InChIKey of 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is ROSNIOAWJWZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(21-6-4-15-9-19-11-23-15)13-2-1-3-14(8-13)18(26)22-7-5-16-10-20-12-24-16/h1-3,8-12H,4-7H2,(H,19,23)(H,20,24)(H,21,25)(H,22,26).
What are the key properties of 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 86567033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).