2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial

C31H41ClN2O4 — CID 166701386

IUPAC2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESCCN(CCCCCCc1cccc2c1CN(C(C=O)CCC=O)C2=O)CCOCc1ccc(Cl)cc1C
InChIInChI=1S/C31H41ClN2O4/c1-3-33(17-19-38-23-26-14-15-27(32)20-24(26)2)16-7-5-4-6-10-25-11-8-13-29-30(25)21-34(31(29)37)28(22-36)12-9-18-35/h8,11,13-15,18,20,22,28H,3-7,9-10,12,16-17,19,21,23H2,1-2H3
InChIKeyOTZCQXXQZBVTRW-UHFFFAOYSA-N
MW541.13 g/mol
LogP5.79
Rot. Bonds18

About 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial

2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial (PubChem CID 166701386) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
PubChem CID166701386
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC Name2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESCCN(CCCCCCc1cccc2c1CN(C(C=O)CCC=O)C2=O)CCOCc1ccc(Cl)cc1C
InChIInChI=1S/C31H41ClN2O4/c1-3-33(17-19-38-23-26-14-15-27(32)20-24(26)2)16-7-5-4-6-10-25-11-8-13-29-30(25)21-34(31(29)37)28(22-36)12-9-18-35/h8,11,13-15,18,20,22,28H,3-7,9-10,12,16-17,19,21,23H2,1-2H3
InChIKeyOTZCQXXQZBVTRW-UHFFFAOYSA-N
XLogP5.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile
CID 166701170
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
2-[7-[5-[[3-(3-chlorophenyl)-3-cyanopropyl]-ethylamino]pentoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701176
2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal
CID 167279882
2-[7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701563
2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 145070137
4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771
N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166701395
4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal
CID 170121047
2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 178056030
2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701164
2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 129236680

Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial (CID 166701386) is 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial is CCN(CCCCCCc1cccc2c1CN(C(C=O)CCC=O)C2=O)CCOCc1ccc(Cl)cc1C.
What is the InChIKey of 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
The InChIKey is OTZCQXXQZBVTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O4/c1-3-33(17-19-38-23-26-14-15-27(32)20-24(26)2)16-7-5-4-6-10-25-11-8-13-29-30(25)21-34(31(29)37)28(22-36)12-9-18-35/h8,11,13-15,18,20,22,28H,3-7,9-10,12,16-17,19,21,23H2,1-2H3.
What are the key properties of 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial?
2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial has a molecular weight of 541.13 g/mol, XLogP of 5.79, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 166701386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).