2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C31H53N3O3S — CID 166921334

IUPAC2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCCN(CC)CCCCCCCCCCCCSc1cccc(C=O)c1CN(C)C(CCC=O)C(=O)NC
InChIInChI=1S/C31H53N3O3S/c1-5-34(6-2)22-15-13-11-9-7-8-10-12-14-16-24-38-30-21-17-19-27(26-36)28(30)25-33(4)29(20-18-23-35)31(37)32-3/h17,19,21,23,26,29H,5-16,18,20,22,24-25H2,1-4H3,(H,32,37)
InChIKeyGUPGMNFZTJFWGZ-UHFFFAOYSA-N
MW547.85 g/mol
LogP6.36
Rot. Bonds24

About 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166921334) has the molecular formula C31H53N3O3S and a molecular weight of 547.85 g/mol. Its IUPAC name is 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166921334
Molecular FormulaC31H53N3O3S
Molecular Weight547.85 g/mol
Exact Mass547.38
IUPAC Name2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCCN(CC)CCCCCCCCCCCCSc1cccc(C=O)c1CN(C)C(CCC=O)C(=O)NC
InChIInChI=1S/C31H53N3O3S/c1-5-34(6-2)22-15-13-11-9-7-8-10-12-14-16-24-38-30-21-17-19-27(26-36)28(30)25-33(4)29(20-18-23-35)31(37)32-3/h17,19,21,23,26,29H,5-16,18,20,22,24-25H2,1-4H3,(H,32,37)
InChIKeyGUPGMNFZTJFWGZ-UHFFFAOYSA-N
XLogP6.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-[(2-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921391
2-[[2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166701629
2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921225
ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
6-[2-[2-[6-(3,4-dihydro-2H-chromen-6-yloxy)hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]hexanamide
CID 170004383
2-[(2,6-dimethylphenyl)methyl-formylamino]-N-methyl-5-oxopentanamide;ethane
CID 153393704
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166797550
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066
2-(7-aminoheptylsulfanyl)-N-(1-formamido-1-oxopentan-2-yl)-6-formyl-N-methylbenzamide
CID 166921314
2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
CID 142365578

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166921334) is 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CCN(CC)CCCCCCCCCCCCSc1cccc(C=O)c1CN(C)C(CCC=O)C(=O)NC.
What is the InChIKey of 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is GUPGMNFZTJFWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O3S/c1-5-34(6-2)22-15-13-11-9-7-8-10-12-14-16-24-38-30-21-17-19-27(26-36)28(30)25-33(4)29(20-18-23-35)31(37)32-3/h17,19,21,23,26,29H,5-16,18,20,22,24-25H2,1-4H3,(H,32,37).
What are the key properties of 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 547.85 g/mol, XLogP of 6.36, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).