3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine

C33H45ClN2O — CID 138637093

IUPAC3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine
SMILESCCCC(CCNCC)C(C)(c1ccccc1)c1ccc2nc(OC)c(CC3CCCCC3)c(Cl)c2c1
InChIInChI=1S/C33H45ClN2O/c1-5-13-25(20-21-35-6-2)33(3,26-16-11-8-12-17-26)27-18-19-30-28(23-27)31(34)29(32(36-30)37-4)22-24-14-9-7-10-15-24/h8,11-12,16-19,23-25,35H,5-7,9-10,13-15,20-22H2,1-4H3
InChIKeyHPHYORCWFRKCTQ-UHFFFAOYSA-N
MW521.19 g/mol
LogP8.74
Rot. Bonds12

About 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine

3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine (PubChem CID 138637093) has the molecular formula C33H45ClN2O and a molecular weight of 521.19 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine.

Molecular Properties

Compound Name3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine
PubChem CID138637093
Molecular FormulaC33H45ClN2O
Molecular Weight521.19 g/mol
Exact Mass520.32
IUPAC Name3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine
SMILESCCCC(CCNCC)C(C)(c1ccccc1)c1ccc2nc(OC)c(CC3CCCCC3)c(Cl)c2c1
InChIInChI=1S/C33H45ClN2O/c1-5-13-25(20-21-35-6-2)33(3,26-16-11-8-12-17-26)27-18-19-30-28(23-27)31(34)29(32(36-30)37-4)22-24-14-9-7-10-15-24/h8,11-12,16-19,23-25,35H,5-7,9-10,13-15,20-22H2,1-4H3
InChIKeyHPHYORCWFRKCTQ-UHFFFAOYSA-N
XLogP8.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.19
LogP ≤ 58.74
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 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine?
The IUPAC name of 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine (CID 138637093) is 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine.
What is the SMILES notation for 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine?
The canonical SMILES for 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine is CCCC(CCNCC)C(C)(c1ccccc1)c1ccc2nc(OC)c(CC3CCCCC3)c(Cl)c2c1.
What is the InChIKey of 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine?
The InChIKey is HPHYORCWFRKCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O/c1-5-13-25(20-21-35-6-2)33(3,26-16-11-8-12-17-26)27-18-19-30-28(23-27)31(34)29(32(36-30)37-4)22-24-14-9-7-10-15-24/h8,11-12,16-19,23-25,35H,5-7,9-10,13-15,20-22H2,1-4H3.
What are the key properties of 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine?
3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine has a molecular weight of 521.19 g/mol, XLogP of 8.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-1-phenylethyl]-N-ethylhexan-1-amine is sourced from PubChem (CID 138637093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).