1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide

C31H36N2O3 — CID 59206079

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (PubChem CID 59206079) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206079
• Molecular Formula: C31H36N2O3
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.27
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
• SMILES: CCC(CC)CNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1
• InChI: InChI=1S/C31H36N2O3/c1-4-22(5-2)18-32-19-23-7-9-24(10-8-23)27-17-26(12-6-21(27)3)33-30(34)31(14-15-31)25-11-13-28-29(16-25)36-20-35-28/h6-13,16-17,22,32H,4-5,14-15,18-20H2,1-3H3,(H,33,34)
• InChIKey: BDKWPWLXGDTJJR-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide (CID 59206079) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is CCC(CC)CNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

The InChIKey is BDKWPWLXGDTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-4-22(5-2)18-32-19-23-7-9-24(10-8-23)27-17-26(12-6-21(27)3)33-30(34)31(14-15-31)25-11-13-28-29(16-25)36-20-35-28/h6-13,16-17,22,32H,4-5,14-15,18-20H2,1-3H3,(H,33,34).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).