1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea

C30H40ClN5O4 — CID 166148371

IUPAC1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea
SMILESCN(Cc1cc(CNC(=O)Nc2cc(Cl)cc(CCCCCCCCN)c2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C30H40ClN5O4/c1-36(27-11-12-28(38)35-29(27)39)19-24-14-22(9-10-23(24)20-37)18-33-30(40)34-26-16-21(15-25(31)17-26)8-6-4-2-3-5-7-13-32/h9-10,14-17,20,27H,2-8,11-13,18-19,32H2,1H3,(H2,33,34,40)(H,35,38,39)
InChIKeyFLHLHLYOUBKFEV-UHFFFAOYSA-N
MW570.13 g/mol
LogP4.55
Rot. Bonds15

About 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea

1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea (PubChem CID 166148371) has the molecular formula C30H40ClN5O4 and a molecular weight of 570.13 g/mol. Its IUPAC name is 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea
PubChem CID166148371
Molecular FormulaC30H40ClN5O4
Molecular Weight570.13 g/mol
Exact Mass569.28
IUPAC Name1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea
SMILESCN(Cc1cc(CNC(=O)Nc2cc(Cl)cc(CCCCCCCCN)c2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C30H40ClN5O4/c1-36(27-11-12-28(38)35-29(27)39)19-24-14-22(9-10-23(24)20-37)18-33-30(40)34-26-16-21(15-25(31)17-26)8-6-4-2-3-5-7-13-32/h9-10,14-17,20,27H,2-8,11-13,18-19,32H2,1H3,(H2,33,34,40)(H,35,38,39)
InChIKeyFLHLHLYOUBKFEV-UHFFFAOYSA-N
XLogP4.55
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.13
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
CID 167469905
N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
CID 167288448
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde
CID 142365328
N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(6-hydroxyhexyl)phenyl]-N-methylformamide;ethane
CID 156860973
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171765933
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172590476
4-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166921276
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)
CID 166148354
2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
CID 145229559

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea?
The IUPAC name of 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea (CID 166148371) is 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea.
What is the SMILES notation for 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea?
The canonical SMILES for 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea is CN(Cc1cc(CNC(=O)Nc2cc(Cl)cc(CCCCCCCCN)c2)ccc1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea?
The InChIKey is FLHLHLYOUBKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O4/c1-36(27-11-12-28(38)35-29(27)39)19-24-14-22(9-10-23(24)20-37)18-33-30(40)34-26-16-21(15-25(31)17-26)8-6-4-2-3-5-7-13-32/h9-10,14-17,20,27H,2-8,11-13,18-19,32H2,1H3,(H2,33,34,40)(H,35,38,39).
What are the key properties of 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea?
1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea has a molecular weight of 570.13 g/mol, XLogP of 4.55, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-aminooctyl)-5-chlorophenyl]-3-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]urea is sourced from PubChem (CID 166148371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).