2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide

C26H33N5O4 — CID 139208205

IUPAC2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(CCC2CC(c3nc4ccc(C(=O)NC5CCOCC5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C26H33N5O4/c1-33-20-11-16(12-21(15-20)34-2)3-5-19-14-24(31-30-19)25-28-22-6-4-17(13-23(22)29-25)26(32)27-18-7-9-35-10-8-18/h4,6,11-13,15,18-19,24,30-31H,3,5,7-10,14H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyMUTJMLHQFATYHS-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.03
Rot. Bonds8

About 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide

2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 139208205) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide
PubChem CID139208205
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(CCC2CC(c3nc4ccc(C(=O)NC5CCOCC5)cc4[nH]3)NN2)cc(OC)c1
InChIInChI=1S/C26H33N5O4/c1-33-20-11-16(12-21(15-20)34-2)3-5-19-14-24(31-30-19)25-28-22-6-4-17(13-23(22)29-25)26(32)27-18-7-9-35-10-8-18/h4,6,11-13,15,18-19,24,30-31H,3,5,7-10,14H2,1-2H3,(H,27,32)(H,28,29)
InChIKeyMUTJMLHQFATYHS-UHFFFAOYSA-N
XLogP3.03
TPSA109.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide (CID 139208205) is 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide is COc1cc(CCC2CC(c3nc4ccc(C(=O)NC5CCOCC5)cc4[nH]3)NN2)cc(OC)c1.
What is the InChIKey of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is MUTJMLHQFATYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-33-20-11-16(12-21(15-20)34-2)3-5-19-14-24(31-30-19)25-28-22-6-4-17(13-23(22)29-25)26(32)27-18-7-9-35-10-8-18/h4,6,11-13,15,18-19,24,30-31H,3,5,7-10,14H2,1-2H3,(H,27,32)(H,28,29).
What are the key properties of 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide?
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]pyrazolidin-3-yl]-N-(oxan-4-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 139208205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).