N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide

C35H39N5O3 — CID 42659968

About N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide

N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide (PubChem CID 42659968) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
• PubChem CID: 42659968
• Molecular Formula: C35H39N5O3
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.31
• IUPAC Name: N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C35H39N5O3/c1-43-33-17-8-7-16-32(33)40-22-20-39(21-23-40)31-19-18-27(24-29(31)34(41)36-26-12-3-2-4-13-26)37-35(42)38-30-15-9-11-25-10-5-6-14-28(25)30/h5-11,14-19,24,26H,2-4,12-13,20-23H2,1H3,(H,36,41)(H2,37,38,42)
• InChIKey: YGBPILXDVHBTOY-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide?

The IUPAC name of N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide (CID 42659968) is N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide.

What is the SMILES notation for N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide?

The canonical SMILES for N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2C(=O)NC2CCCCC2)CC1.

What is the InChIKey of N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide?

The InChIKey is YGBPILXDVHBTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-43-33-17-8-7-16-32(33)40-22-20-39(21-23-40)31-19-18-27(24-29(31)34(41)36-26-12-3-2-4-13-26)37-35(42)38-30-15-9-11-25-10-5-6-14-28(25)30/h5-11,14-19,24,26H,2-4,12-13,20-23H2,1H3,(H,36,41)(H2,37,38,42).

What are the key properties of N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide?

N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide has a molecular weight of 577.73 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide is sourced from PubChem (CID 42659968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).