1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone

C27H36ClNO3 — CID 59583490

IUPAC1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1CCCCc1ccccc1
InChIInChI=1S/C27H36ClNO3/c1-19-24(20(2)30)26(32-18-17-29-22-14-8-9-15-22)23(27(31-3)25(19)28)16-10-7-13-21-11-5-4-6-12-21/h4-6,11-12,22,29H,7-10,13-18H2,1-3H3
InChIKeyHXUHGEZNEDNSCM-UHFFFAOYSA-N
MW458.04 g/mol
LogP6.34
Rot. Bonds12

About 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone

1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone (PubChem CID 59583490) has the molecular formula C27H36ClNO3 and a molecular weight of 458.04 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone
PubChem CID59583490
Molecular FormulaC27H36ClNO3
Molecular Weight458.04 g/mol
Exact Mass457.24
IUPAC Name1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1CCCCc1ccccc1
InChIInChI=1S/C27H36ClNO3/c1-19-24(20(2)30)26(32-18-17-29-22-14-8-9-15-22)23(27(31-3)25(19)28)16-10-7-13-21-11-5-4-6-12-21/h4-6,11-12,22,29H,7-10,13-18H2,1-3H3
InChIKeyHXUHGEZNEDNSCM-UHFFFAOYSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.04
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-Chloro-2-[2-(cyclopentylamino)ethoxy]-3-[3-(4-fluorophenyl)propoxy]-4-methoxy-6-methylphenyl]ethanone
CID 25222737
1-[3-Chloro-5-[4-(4-fluorophenyl)pentyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 25254527
1-[3-Chloro-6-(2-cyclopentylamino-ethoxy)-5-[3-(4-fluoro-phenyl)-butoxy]-4-methoxy-2-methyl-phenyl]-ethanone
CID 25255007
1-[3-Chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 59583498
1-[5-Chloro-2-[2-(cyclopentylamino)ethoxy]-3-[4-(2-fluorophenyl)butoxy]-4-methoxy-6-methylphenyl]ethanone
CID 91376502
5-chloro-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
CID 141530913
5-chloro-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
CID 141530927
5-chloro-3-[(2E,4E)-5-[(1R,2R,6R)-3-(cyclopropylamino)-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
CID 141530928
1-[3-Chloro-5-[3-(4-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 143783691
5-chloro-3-[(2E,4E)-5-[(1R,2R)-5-(cyclopropylamino)-1,2-dimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-(fluoromethoxy)-2-hydroxy-6-methylbenzaldehyde
CID 145348984
1-[3-Chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone
CID 25252687
1-[3-Chloro-6-(2-cyclopentylamino-ethoxy)-4-methoxy-2-methyl-5-(3-phenyl-propoxy)-phenyl]-ethanone
CID 25254524

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone (CID 59583490) is 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCNC2CCCC2)c1CCCCc1ccccc1.
What is the InChIKey of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone?
The InChIKey is HXUHGEZNEDNSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClNO3/c1-19-24(20(2)30)26(32-18-17-29-22-14-8-9-15-22)23(27(31-3)25(19)28)16-10-7-13-21-11-5-4-6-12-21/h4-6,11-12,22,29H,7-10,13-18H2,1-3H3.
What are the key properties of 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone?
1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone has a molecular weight of 458.04 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(cyclopentylamino)ethoxy]-4-methoxy-6-methyl-3-(4-phenylbutyl)phenyl]ethanone is sourced from PubChem (CID 59583490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).