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

C24H21N5O3 — CID 16731559

IUPAC3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide
SMILESCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H21N5O3/c1-14-4-2-7-18(27-14)23-22(15-8-9-19-20(11-15)32-13-31-19)28-21(29-23)12-26-17-6-3-5-16(10-17)24(25)30/h2-11,26H,12-13H2,1H3,(H2,25,30)(H,28,29)
InChIKeyKCLBSJRHQNKFOR-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.89
Rot. Bonds6

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

3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide (PubChem CID 16731559) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide
PubChem CID16731559
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide
SMILESCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H21N5O3/c1-14-4-2-7-18(27-14)23-22(15-8-9-19-20(11-15)32-13-31-19)28-21(29-23)12-26-17-6-3-5-16(10-17)24(25)30/h2-11,26H,12-13H2,1H3,(H2,25,30)(H,28,29)
InChIKeyKCLBSJRHQNKFOR-UHFFFAOYSA-N
XLogP3.89
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.89
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-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide (CID 16731559) is 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide is Cc1cccc(-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-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
The InChIKey is KCLBSJRHQNKFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-14-4-2-7-18(27-14)23-22(15-8-9-19-20(11-15)32-13-31-19)28-21(29-23)12-26-17-6-3-5-16(10-17)24(25)30/h2-11,26H,12-13H2,1H3,(H2,25,30)(H,28,29).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide?
3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.89, 6 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-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzamide is sourced from PubChem (CID 16731559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).