4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

C33H39ClN2O3 — CID 44527009

IUPAC4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(O)c3)CC2)ccc2c1CCCC2
InChIInChI=1S/C33H39ClN2O3/c1-39-32-29-7-3-2-6-23(29)10-15-30(32)25-16-20-36(21-17-25)19-5-4-18-35-33(38)26-11-14-28(31(37)22-26)24-8-12-27(34)13-9-24/h8-15,22,25,37H,2-7,16-21H2,1H3,(H,35,38)
InChIKeyUVSFOOREMMRHSJ-UHFFFAOYSA-N
MW547.14 g/mol
LogP6.99
Rot. Bonds9

About 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 44527009) has the molecular formula C33H39ClN2O3 and a molecular weight of 547.14 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
PubChem CID44527009
Molecular FormulaC33H39ClN2O3
Molecular Weight547.14 g/mol
Exact Mass546.26
IUPAC Name4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(O)c3)CC2)ccc2c1CCCC2
InChIInChI=1S/C33H39ClN2O3/c1-39-32-29-7-3-2-6-23(29)10-15-30(32)25-16-20-36(21-17-25)19-5-4-18-35-33(38)26-11-14-28(31(37)22-26)24-8-12-27(34)13-9-24/h8-15,22,25,37H,2-7,16-21H2,1H3,(H,35,38)
InChIKeyUVSFOOREMMRHSJ-UHFFFAOYSA-N
XLogP6.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (CID 44527009) is 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(O)c3)CC2)ccc2c1CCCC2.
What is the InChIKey of 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
The InChIKey is UVSFOOREMMRHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O3/c1-39-32-29-7-3-2-6-23(29)10-15-30(32)25-16-20-36(21-17-25)19-5-4-18-35-33(38)26-11-14-28(31(37)22-26)24-8-12-27(34)13-9-24/h8-15,22,25,37H,2-7,16-21H2,1H3,(H,35,38).
What are the key properties of 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?
4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 547.14 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-hydroxy-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44527009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).