1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide

C26H29N7O3 — CID 66623786

IUPAC1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide
SMILESCCN1CCC(Oc2ccc(NC(=O)c3ncn(-c4nc5ccccc5[nH]4)c3C(N)=O)c(C)c2)CC1
InChIInChI=1S/C26H29N7O3/c1-3-32-12-10-17(11-13-32)36-18-8-9-19(16(2)14-18)29-25(35)22-23(24(27)34)33(15-28-22)26-30-20-6-4-5-7-21(20)31-26/h4-9,14-15,17H,3,10-13H2,1-2H3,(H2,27,34)(H,29,35)(H,30,31)
InChIKeySIQZJBCCHXWAKF-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.27
Rot. Bonds7

About 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide

1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide (PubChem CID 66623786) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide
PubChem CID66623786
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide
SMILESCCN1CCC(Oc2ccc(NC(=O)c3ncn(-c4nc5ccccc5[nH]4)c3C(N)=O)c(C)c2)CC1
InChIInChI=1S/C26H29N7O3/c1-3-32-12-10-17(11-13-32)36-18-8-9-19(16(2)14-18)29-25(35)22-23(24(27)34)33(15-28-22)26-30-20-6-4-5-7-21(20)31-26/h4-9,14-15,17H,3,10-13H2,1-2H3,(H2,27,34)(H,29,35)(H,30,31)
InChIKeySIQZJBCCHXWAKF-UHFFFAOYSA-N
XLogP3.27
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide (CID 66623786) is 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide is CCN1CCC(Oc2ccc(NC(=O)c3ncn(-c4nc5ccccc5[nH]4)c3C(N)=O)c(C)c2)CC1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide?
The InChIKey is SIQZJBCCHXWAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-32-12-10-17(11-13-32)36-18-8-9-19(16(2)14-18)29-25(35)22-23(24(27)34)33(15-28-22)26-30-20-6-4-5-7-21(20)31-26/h4-9,14-15,17H,3,10-13H2,1-2H3,(H2,27,34)(H,29,35)(H,30,31).
What are the key properties of 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide?
1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-4-N-[4-(1-ethylpiperidin-4-yl)oxy-2-methylphenyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).