(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide

C17H20N4O3 — CID 138466889

IUPAC(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide
SMILESC=NN(/C=C(\C)C(=O)NC1CCC(=O)NC1=O)Cc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-12(10-21(18-2)11-13-6-4-3-5-7-13)16(23)19-14-8-9-15(22)20-17(14)24/h3-7,10,14H,2,8-9,11H2,1H3,(H,19,23)(H,20,22,24)/b12-10+
InChIKeyXWFAZBPTMRUPNW-ZRDIBKRKSA-N
MW328.37 g/mol
LogP0.93
Rot. Bonds6

About (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide

(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide (PubChem CID 138466889) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide
PubChem CID138466889
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide
SMILESC=NN(/C=C(\C)C(=O)NC1CCC(=O)NC1=O)Cc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-12(10-21(18-2)11-13-6-4-3-5-7-13)16(23)19-14-8-9-15(22)20-17(14)24/h3-7,10,14H,2,8-9,11H2,1H3,(H,19,23)(H,20,22,24)/b12-10+
InChIKeyXWFAZBPTMRUPNW-ZRDIBKRKSA-N
XLogP0.93
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
(E)-N-(2,6-dioxopiperidin-3-yl)-2-ethyl-3-(2-phenylmethoxyethylperoxy)but-2-enamide
CID 134581665
N-(2,6-dioxopiperidin-3-yl)-3-oxo-3-phenylpropanamide
CID 110463382
(E)-2-cyano-N-(2,6-dioxopiperidin-3-yl)-3-phenylprop-2-enamide
CID 154810740
2-[tert-butyl-[(2,6-dioxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 79256698
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
4-[(2,6-dioxopiperidin-3-yl)amino]-2-methylbut-2-enoic acid
CID 103255547
(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-2,3-dimethylhexa-2,4-dienamide;ethane;formaldehyde;propane
CID 170590516
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-hydroxybenzamide
CID 141087093
(2E)-N-(2,6-dioxopiperidin-3-yl)-2-ethenylpenta-2,4-dienamide;ethane
CID 176695806
(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethyl-5-methylhepta-2,4,6-trienamide;ethane
CID 176573991
(Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
CID 163916472

Frequently Asked Questions

What is the IUPAC name of (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide (CID 138466889) is (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide is C=NN(/C=C(\C)C(=O)NC1CCC(=O)NC1=O)Cc1ccccc1.
What is the InChIKey of (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide?
The InChIKey is XWFAZBPTMRUPNW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(10-21(18-2)11-13-6-4-3-5-7-13)16(23)19-14-8-9-15(22)20-17(14)24/h3-7,10,14H,2,8-9,11H2,1H3,(H,19,23)(H,20,22,24)/b12-10+.
What are the key properties of (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide?
(E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[benzyl-(methylideneamino)amino]-N-(2,6-dioxopiperidin-3-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 138466889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).