N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde

C27H33N5O5 — CID 170979687

IUPACN-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
SMILESCNc1cccc(C=O)c1C(=O)N(C)C1CCC(=O)NC1=O.O=Cc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C15H17N3O4.C12H16N2O/c1-16-10-5-3-4-9(8-19)13(10)15(22)18(2)11-6-7-12(20)17-14(11)21;15-10-12-3-1-11(2-4-12)9-14-7-5-13-6-8-14/h3-5,8,11,16H,6-7H2,1-2H3,(H,17,20,21);1-4,10,13H,5-9H2
InChIKeyZKYLYLBNPYEYQS-UHFFFAOYSA-N
MW507.59 g/mol
LogP1.32
Rot. Bonds7

About N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde

N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde (PubChem CID 170979687) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
PubChem CID170979687
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
SMILESCNc1cccc(C=O)c1C(=O)N(C)C1CCC(=O)NC1=O.O=Cc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C15H17N3O4.C12H16N2O/c1-16-10-5-3-4-9(8-19)13(10)15(22)18(2)11-6-7-12(20)17-14(11)21;15-10-12-3-1-11(2-4-12)9-14-7-5-13-6-8-14/h3-5,8,11,16H,6-7H2,1-2H3,(H,17,20,21);1-4,10,13H,5-9H2
InChIKeyZKYLYLBNPYEYQS-UHFFFAOYSA-N
XLogP1.32
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-2-[[4-[(4-ethyl-4-methoxypiperidin-1-yl)methyl]phenyl]methylamino]-N,6-dimethylbenzamide
CID 170002613
N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 166132572
2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
CID 145229559
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-3-(5-oxopentylamino)benzamide;methanol
CID 154690124
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde;3-[6-[[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2-piperidin-4-ylpropan-2-ol
CID 167539441
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-formyl-N-methyl-5-(4-piperidin-4-ylpiperidin-1-yl)benzamide
CID 167091351
N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-hydroxy-N-methylbenzamide
CID 142367681
5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid
CID 174336036
tert-butyl N-[(E)-3-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]phenyl]prop-2-enyl]carbamate
CID 171809365
tert-butyl 3-[2-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]ethoxy]propanoate
CID 166855337

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde (CID 170979687) is N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde is CNc1cccc(C=O)c1C(=O)N(C)C1CCC(=O)NC1=O.O=Cc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde?
The InChIKey is ZKYLYLBNPYEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4.C12H16N2O/c1-16-10-5-3-4-9(8-19)13(10)15(22)18(2)11-6-7-12(20)17-14(11)21;15-10-12-3-1-11(2-4-12)9-14-7-5-13-6-8-14/h3-5,8,11,16H,6-7H2,1-2H3,(H,17,20,21);1-4,10,13H,5-9H2.
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde?
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde has a molecular weight of 507.59 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 170979687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).