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

C35H42ClN3O3 — CID 44527634

About N-[4-[4-[1-(1-amino-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-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide (PubChem CID 44527634) has the molecular formula C35H42ClN3O3 and a molecular weight of 588.19 g/mol. Its IUPAC name is N-[4-[4-[1-(1-amino-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-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide
• PubChem CID: 44527634
• Molecular Formula: C35H42ClN3O3
• Molecular Weight: 588.19 g/mol
• Exact Mass: 587.29
• IUPAC Name: N-[4-[4-[1-(1-amino-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide
• SMILES: CC(Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccc2c1CCCC2)C(N)=O
• InChI: InChI=1S/C35H42ClN3O3/c1-24(34(37)40)42-33-31-7-3-2-6-27(31)14-17-32(33)28-18-22-39(23-19-28)21-5-4-20-38-35(41)29-10-8-25(9-11-29)26-12-15-30(36)16-13-26/h8-17,24,28H,2-7,18-23H2,1H3,(H2,37,40)(H,38,41)
• InChIKey: PIVQMXWKJDZYGR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.19
LogP ≤ 5	6.53
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-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-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide (CID 44527634) is N-[4-[4-[1-(1-amino-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-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-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide is CC(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-1-oxopropan-2-yl)oxy-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)benzamide?

The InChIKey is PIVQMXWKJDZYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O3/c1-24(34(37)40)42-33-31-7-3-2-6-27(31)14-17-32(33)28-18-22-39(23-19-28)21-5-4-20-38-35(41)29-10-8-25(9-11-29)26-12-15-30(36)16-13-26/h8-17,24,28H,2-7,18-23H2,1H3,(H2,37,40)(H,38,41).

What are the key properties of N-[4-[4-[1-(1-amino-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-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 588.19 g/mol, XLogP of 6.53, 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-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 44527634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).