N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

C23H22N2O4 — CID 162489350

IUPACN-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ccc(CC3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C23H22N2O4/c1-2-22(28)24-14-16-3-7-17(8-4-16)23(29)25-18-9-5-15(6-10-18)13-19-20(26)11-12-21(19)27/h2-10,19H,1,11-14H2,(H,24,28)(H,25,29)
InChIKeyVJEUEOGLGYFYGE-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.83
Rot. Bonds7

About N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 162489350) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID162489350
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ccc(CC3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C23H22N2O4/c1-2-22(28)24-14-16-3-7-17(8-4-16)23(29)25-18-9-5-15(6-10-18)13-19-20(26)11-12-21(19)27/h2-10,19H,1,11-14H2,(H,24,28)(H,25,29)
InChIKeyVJEUEOGLGYFYGE-UHFFFAOYSA-N
XLogP2.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166408483
4-(acetamidomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]benzamide
CID 18140391
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
CID 111486450
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166408600
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 57203958
4-[(carbamoylamino)methyl]-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 75371278

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 162489350) is N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)Nc2ccc(CC3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is VJEUEOGLGYFYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-22(28)24-14-16-3-7-17(8-4-16)23(29)25-18-9-5-15(6-10-18)13-19-20(26)11-12-21(19)27/h2-10,19H,1,11-14H2,(H,24,28)(H,25,29).
What are the key properties of N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 390.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 162489350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).