3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide

C25H23N5O3 — CID 16731560

IUPAC3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide
SMILESCCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H23N5O3/c1-2-17-6-4-8-19(28-17)24-23(15-9-10-20-21(12-15)33-14-32-20)29-22(30-24)13-27-18-7-3-5-16(11-18)25(26)31/h3-12,27H,2,13-14H2,1H3,(H2,26,31)(H,29,30)
InChIKeyYHPQUGXTWZYAPZ-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.14
Rot. Bonds7

About 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide

3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide (PubChem CID 16731560) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide
PubChem CID16731560
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide
SMILESCCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H23N5O3/c1-2-17-6-4-8-19(28-17)24-23(15-9-10-20-21(12-15)33-14-32-20)29-22(30-24)13-27-18-7-3-5-16(11-18)25(26)31/h3-12,27H,2,13-14H2,1H3,(H2,26,31)(H,29,30)
InChIKeyYHPQUGXTWZYAPZ-UHFFFAOYSA-N
XLogP4.14
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide (CID 16731560) is 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide is CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
The InChIKey is YHPQUGXTWZYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-2-17-6-4-8-19(28-17)24-23(15-9-10-20-21(12-15)33-14-32-20)29-22(30-24)13-27-18-7-3-5-16(11-18)25(26)31/h3-12,27H,2,13-14H2,1H3,(H2,26,31)(H,29,30).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide has a molecular weight of 441.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide is sourced from PubChem (CID 16731560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).