N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide

C33H40ClN3O3 — CID 76641073

IUPACN-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC=O)C2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1
InChIInChI=1S/C33H40ClN3O3/c1-3-24-8-4-9-27(20-24)31-29(11-5-12-30(31)34)33(40,17-7-18-36-23-38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-2/h4-5,8-9,11-16,20,23,28,35,40H,3,6-7,10,17-19,21-22H2,1-2H3,(H,36,38)
InChIKeyXUQPEZMAOJYNNF-UHFFFAOYSA-N
MW562.15 g/mol
LogP5.55
Rot. Bonds12

About N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide (PubChem CID 76641073) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide.

Molecular Properties

Compound NameN-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
PubChem CID76641073
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC NameN-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC=O)C2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1
InChIInChI=1S/C33H40ClN3O3/c1-3-24-8-4-9-27(20-24)31-29(11-5-12-30(31)34)33(40,17-7-18-36-23-38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-2/h4-5,8-9,11-16,20,23,28,35,40H,3,6-7,10,17-19,21-22H2,1-2H3,(H,36,38)
InChIKeyXUQPEZMAOJYNNF-UHFFFAOYSA-N
XLogP5.55
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?
The IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide (CID 76641073) is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide.
What is the SMILES notation for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?
The canonical SMILES for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC=O)C2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1.
What is the InChIKey of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?
The InChIKey is XUQPEZMAOJYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-3-24-8-4-9-27(20-24)31-29(11-5-12-30(31)34)33(40,17-7-18-36-23-38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-2/h4-5,8-9,11-16,20,23,28,35,40H,3,6-7,10,17-19,21-22H2,1-2H3,(H,36,38).
What are the key properties of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide has a molecular weight of 562.15 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide is sourced from PubChem (CID 76641073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).