1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C30H34N2O4 — CID 158764288

About 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158764288) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158764288
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CCC(C)C(=O)NCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H]
• InChI: InChI=1S/C30H32N2O4.H2/c1-4-19(2)28(33)31-17-21-6-8-22(9-7-21)25-16-24(11-5-20(25)3)32-29(34)30(13-14-30)23-10-12-26-27(15-23)36-18-35-26;/h5-12,15-16,19H,4,13-14,17-18H2,1-3H3,(H,31,33)(H,32,34);1H
• InChIKey: IPBFRCUAKRVEOP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.97
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-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 158764288) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is CCC(C)C(=O)NCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.[H][H].

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

The InChIKey is IPBFRCUAKRVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4.H2/c1-4-19(2)28(33)31-17-21-6-8-22(9-7-21)25-16-24(11-5-20(25)3)32-29(34)30(13-14-30)23-10-12-26-27(15-23)36-18-35-26;/h5-12,15-16,19H,4,13-14,17-18H2,1-3H3,(H,31,33)(H,32,34);1H.

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

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 486.61 g/mol, XLogP of 5.97, 8 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-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158764288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).