4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

C37H47ClN2O2 — CID 44528888

IUPAC4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C37H47ClN2O2/c1-36(2)20-21-37(3,4)33-32(36)17-16-31(34(33)42-5)28-18-24-40(25-19-28)23-7-6-22-39-35(41)29-10-8-26(9-11-29)27-12-14-30(38)15-13-27/h8-17,28H,6-7,18-25H2,1-5H3,(H,39,41)
InChIKeyLBKLGHYZVXIEEU-UHFFFAOYSA-N
MW587.25 g/mol
LogP8.75
Rot. Bonds9

About 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 44528888) has the molecular formula C37H47ClN2O2 and a molecular weight of 587.25 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
PubChem CID44528888
Molecular FormulaC37H47ClN2O2
Molecular Weight587.25 g/mol
Exact Mass586.33
IUPAC Name4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C37H47ClN2O2/c1-36(2)20-21-37(3,4)33-32(36)17-16-31(34(33)42-5)28-18-24-40(25-19-28)23-7-6-22-39-35(41)29-10-8-26(9-11-29)27-12-14-30(38)15-13-27/h8-17,28H,6-7,18-25H2,1-5H3,(H,39,41)
InChIKeyLBKLGHYZVXIEEU-UHFFFAOYSA-N
XLogP8.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.25
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (CID 44528888) is 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccc2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The InChIKey is LBKLGHYZVXIEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN2O2/c1-36(2)20-21-37(3,4)33-32(36)17-16-31(34(33)42-5)28-18-24-40(25-19-28)23-7-6-22-39-35(41)29-10-8-26(9-11-29)27-12-14-30(38)15-13-27/h8-17,28H,6-7,18-25H2,1-5H3,(H,39,41).
What are the key properties of 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 587.25 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44528888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).