[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C35H40ClN3O4 — CID 10121499

IUPAC[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H40ClN3O4/c1-24(40)43-33-31-7-3-2-6-25(31)12-17-32(33)26-18-22-39(23-19-26)21-5-4-20-37-34(41)27-10-15-30(16-11-27)38-35(42)28-8-13-29(36)14-9-28/h8-17,26H,2-7,18-23H2,1H3,(H,37,41)(H,38,42)
InChIKeyQZTLWQBRLXUBSU-UHFFFAOYSA-N
MW602.18 g/mol
LogP6.79
Rot. Bonds10

About [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 10121499) has the molecular formula C35H40ClN3O4 and a molecular weight of 602.18 g/mol. Its IUPAC name is [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID10121499
Molecular FormulaC35H40ClN3O4
Molecular Weight602.18 g/mol
Exact Mass601.27
IUPAC Name[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H40ClN3O4/c1-24(40)43-33-31-7-3-2-6-25(31)12-17-32(33)26-18-22-39(23-19-26)21-5-4-20-37-34(41)27-10-15-30(16-11-27)38-35(42)28-8-13-29(36)14-9-28/h8-17,26H,2-7,18-23H2,1H3,(H,37,41)(H,38,42)
InChIKeyQZTLWQBRLXUBSU-UHFFFAOYSA-N
XLogP6.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 10121499) is [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CC(=O)Oc1c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)ccc2c1CCCC2.
What is the InChIKey of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is QZTLWQBRLXUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN3O4/c1-24(40)43-33-31-7-3-2-6-25(31)12-17-32(33)26-18-22-39(23-19-26)21-5-4-20-37-34(41)27-10-15-30(16-11-27)38-35(42)28-8-13-29(36)14-9-28/h8-17,26H,2-7,18-23H2,1H3,(H,37,41)(H,38,42).
What are the key properties of [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 602.18 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[[4-[(4-chlorobenzoyl)amino]benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10121499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).