N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C29H38N2O5 — CID 132618630

About N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132618630) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 132618630
• Molecular Formula: C29H38N2O5
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.28
• IUPAC Name: N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H38N2O5/c1-3-25(29(33)30-23-9-5-4-6-10-23)31(20-22-8-7-11-24(18-22)34-2)28(32)15-13-21-12-14-26-27(19-21)36-17-16-35-26/h7-8,11-12,14,18-19,23,25H,3-6,9-10,13,15-17,20H2,1-2H3,(H,30,33)
• InChIKey: DNCQNGLKPLTHGQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132618630) is N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is DNCQNGLKPLTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-3-25(29(33)30-23-9-5-4-6-10-23)31(20-22-8-7-11-24(18-22)34-2)28(32)15-13-21-12-14-26-27(19-21)36-17-16-35-26/h7-8,11-12,14,18-19,23,25H,3-6,9-10,13,15-17,20H2,1-2H3,(H,30,33).

What are the key properties of N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 494.63 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132618630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).