4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline

C38H53N7O5 — CID 156882462

IUPAC4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C#CCCOCCN(C)C2CCC(n3ccnn3)CC2)cccc1C=O.COc1cc(C)ccc1N
InChIInChI=1S/C30H42N6O4.C8H11NO/c1-31-30(39)15-14-28(23-38)35(3)21-29-24(8-6-9-25(29)22-37)7-4-5-19-40-20-18-34(2)26-10-12-27(13-11-26)36-17-16-32-33-36;1-6-3-4-7(9)8(5-6)10-2/h6,8-9,16-17,22-23,26-28H,5,10-15,18-21H2,1-3H3,(H,31,39);3-5H,9H2,1-2H3
InChIKeyQTZMMSLWFQLEJQ-UHFFFAOYSA-N
MW687.89 g/mol
LogP4.08
Rot. Bonds16

About 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline

4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline (PubChem CID 156882462) has the molecular formula C38H53N7O5 and a molecular weight of 687.89 g/mol. Its IUPAC name is 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline.

Molecular Properties

Compound Name4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline
PubChem CID156882462
Molecular FormulaC38H53N7O5
Molecular Weight687.89 g/mol
Exact Mass687.41
IUPAC Name4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C#CCCOCCN(C)C2CCC(n3ccnn3)CC2)cccc1C=O.COc1cc(C)ccc1N
InChIInChI=1S/C30H42N6O4.C8H11NO/c1-31-30(39)15-14-28(23-38)35(3)21-29-24(8-6-9-25(29)22-37)7-4-5-19-40-20-18-34(2)26-10-12-27(13-11-26)36-17-16-32-33-36;1-6-3-4-7(9)8(5-6)10-2/h6,8-9,16-17,22-23,26-28H,5,10-15,18-21H2,1-3H3,(H,31,39);3-5H,9H2,1-2H3
InChIKeyQTZMMSLWFQLEJQ-UHFFFAOYSA-N
XLogP4.08
TPSA144.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline with MolForge

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Related Compounds

4-[[2-[4-[2-[[4-[[(Z)-2-amino-2-(4-amino-3-methoxyphenyl)ethenyl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethoxy]but-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;ethane
CID 156882902
4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 167279969
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
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
4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
[[4-[[2-formyl-6-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]ethynyl]phenyl]methyl-methylamino]-5-oxopentanoyl]-methylamino] thiohypofluorite
CID 178055780
4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154689385
4-[[5-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 176700003
4-[2-(dimethylamino)-N-formyl-3-[3-(1-formylpiperidin-4-yl)oxyprop-1-ynyl]anilino]-N-methyl-5-oxopentanamide;3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170572494
N'-[(E)-[1-cyano-7-cyclopentyl-8-ethyl-6-(2-methoxy-4-methylphenyl)imino-8H-imidazo[1,5-a]pyrazin-5-ylidene]methyl]methanimidamide;N-formyl-4-[[2-formyl-6-(methylamino)phenyl]methyl-methylamino]pentanamide;N-[2-[2-[2-[2-(3-oxopropylamino)ethoxy]ethoxy]ethoxy]ethyl]formamide
CID 156883017
2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 170749250
4-amino-N-cyclopropyl-3-methoxy-N-(3-methylbutyl)benzamide
CID 104782560

Frequently Asked Questions

What is the IUPAC name of 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline?
The IUPAC name of 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline (CID 156882462) is 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline.
What is the SMILES notation for 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline?
The canonical SMILES for 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline is CNC(=O)CCC(C=O)N(C)Cc1c(C#CCCOCCN(C)C2CCC(n3ccnn3)CC2)cccc1C=O.COc1cc(C)ccc1N.
What is the InChIKey of 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline?
The InChIKey is QTZMMSLWFQLEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4.C8H11NO/c1-31-30(39)15-14-28(23-38)35(3)21-29-24(8-6-9-25(29)22-37)7-4-5-19-40-20-18-34(2)26-10-12-27(13-11-26)36-17-16-32-33-36;1-6-3-4-7(9)8(5-6)10-2/h6,8-9,16-17,22-23,26-28H,5,10-15,18-21H2,1-3H3,(H,31,39);3-5H,9H2,1-2H3.
What are the key properties of 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline?
4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline has a molecular weight of 687.89 g/mol, XLogP of 4.08, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-formyl-6-[4-[2-[methyl-[4-(triazol-1-yl)cyclohexyl]amino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;2-methoxy-4-methylaniline is sourced from PubChem (CID 156882462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).