1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide

C25H21ClN2O3 — CID 118327622

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 118327622) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 118327622
• Molecular Formula: C25H21ClN2O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: C=Cc1cccc(Cl)c1Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1
• InChI: InChI=1S/C25H21ClN2O3/c1-2-17-4-3-5-20(26)19(17)12-16-6-9-23(27-14-16)28-24(29)25(10-11-25)18-7-8-21-22(13-18)31-15-30-21/h2-9,13-14H,1,10-12,15H2,(H,27,28,29)
• InChIKey: CCBYDUMNBSAOST-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 118327622) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide is C=Cc1cccc(Cl)c1Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is CCBYDUMNBSAOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-2-17-4-3-5-20(26)19(17)12-16-6-9-23(27-14-16)28-24(29)25(10-11-25)18-7-8-21-22(13-18)31-15-30-21/h2-9,13-14H,1,10-12,15H2,(H,27,28,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118327622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).