2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C30H39N3O4S — CID 154689621

IUPAC2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)CCC(C=O)N(C)C(=O)c1c(C=O)cccc1SCCc1ccc(CNC2CCCCC2)cc1
InChIInChI=1S/C30H39N3O4S/c1-31-28(36)16-15-26(21-35)33(2)30(37)29-24(20-34)7-6-10-27(29)38-18-17-22-11-13-23(14-12-22)19-32-25-8-4-3-5-9-25/h6-7,10-14,20-21,25-26,32H,3-5,8-9,15-19H2,1-2H3,(H,31,36)
InChIKeyHVQVIMQYHQFZGO-UHFFFAOYSA-N
MW537.73 g/mol
LogP4.42
Rot. Bonds14

About 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide

2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 154689621) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID154689621
Molecular FormulaC30H39N3O4S
Molecular Weight537.73 g/mol
Exact Mass537.27
IUPAC Name2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)CCC(C=O)N(C)C(=O)c1c(C=O)cccc1SCCc1ccc(CNC2CCCCC2)cc1
InChIInChI=1S/C30H39N3O4S/c1-31-28(36)16-15-26(21-35)33(2)30(37)29-24(20-34)7-6-10-27(29)38-18-17-22-11-13-23(14-12-22)19-32-25-8-4-3-5-9-25/h6-7,10-14,20-21,25-26,32H,3-5,8-9,15-19H2,1-2H3,(H,31,36)
InChIKeyHVQVIMQYHQFZGO-UHFFFAOYSA-N
XLogP4.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921341
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-N-methylpropanamide
CID 113384882
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide
CID 163266017
N-[(4-propan-2-ylphenyl)methyl]cycloheptanamine;hydrochloride
CID 17331879
N-[(4-propylphenyl)methyl]cyclohexanamine
CID 94685509
4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid
CID 155719125
benzene;N-benzylcyclohexanamine
CID 142622843
2-[[4-[2-[4-[(cyclopentylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413183
N-[(3-propan-2-ylphenyl)methyl]cyclopentanamine
CID 126684599
4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154690006
N-[(4-butylphenyl)methyl]cyclohexanamine
CID 70837938

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 154689621) is 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)CCC(C=O)N(C)C(=O)c1c(C=O)cccc1SCCc1ccc(CNC2CCCCC2)cc1.
What is the InChIKey of 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is HVQVIMQYHQFZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-31-28(36)16-15-26(21-35)33(2)30(37)29-24(20-34)7-6-10-27(29)38-18-17-22-11-13-23(14-12-22)19-32-25-8-4-3-5-9-25/h6-7,10-14,20-21,25-26,32H,3-5,8-9,15-19H2,1-2H3,(H,31,36).
What are the key properties of 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 537.73 g/mol, XLogP of 4.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 154689621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).