N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide

C36H44ClN3O3 — CID 44528133

About N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide

N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide (PubChem CID 44528133) has the molecular formula C36H44ClN3O3 and a molecular weight of 602.22 g/mol. Its IUPAC name is N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide
• PubChem CID: 44528133
• Molecular Formula: C36H44ClN3O3
• Molecular Weight: 602.22 g/mol
• Exact Mass: 601.31
• IUPAC Name: N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide
• SMILES: CC(C)(Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O
• InChI: InChI=1S/C36H44ClN3O3/c1-36(2,35(38)42)43-33-31-8-4-3-7-27(31)15-18-32(33)28-19-23-40(24-20-28)22-6-5-21-39-34(41)29-11-9-25(10-12-29)26-13-16-30(37)17-14-26/h9-18,28H,3-8,19-24H2,1-2H3,(H2,38,42)(H,39,41)
• InChIKey: YCRBPCPCPVMBFY-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.22
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide?

The IUPAC name of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide (CID 44528133) is N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide.

What is the SMILES notation for N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide?

The canonical SMILES for N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide is CC(C)(Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O.

What is the InChIKey of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide?

The InChIKey is YCRBPCPCPVMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN3O3/c1-36(2,35(38)42)43-33-31-8-4-3-7-27(31)15-18-32(33)28-19-23-40(24-20-28)22-6-5-21-39-34(41)29-11-9-25(10-12-29)26-13-16-30(37)17-14-26/h9-18,28H,3-8,19-24H2,1-2H3,(H2,38,42)(H,39,41).

What are the key properties of N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide?

N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide has a molecular weight of 602.22 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide is sourced from PubChem (CID 44528133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).