N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide

C26H25N5O4 — CID 126217998

IUPACN-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide
SMILESCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O
InChIInChI=1S/C26H25N5O4/c1-16-9-7-8-12-21(16)27-23(32)15-30-25(34)22(28-26(30)35)14-20-13-17(2)31(18(20)3)29-24(33)19-10-5-4-6-11-19/h4-14H,15H2,1-3H3,(H,27,32)(H,28,35)(H,29,33)/b22-14-
InChIKeyOOTXNKDPUPQMFX-HMAPJEAMSA-N
MW471.52 g/mol
LogP3.33
Rot. Bonds6

About N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide

N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide (PubChem CID 126217998) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide
PubChem CID126217998
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC NameN-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide
SMILESCc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O
InChIInChI=1S/C26H25N5O4/c1-16-9-7-8-12-21(16)27-23(32)15-30-25(34)22(28-26(30)35)14-20-13-17(2)31(18(20)3)29-24(33)19-10-5-4-6-11-19/h4-14H,15H2,1-3H3,(H,27,32)(H,28,35)(H,29,33)/b22-14-
InChIKeyOOTXNKDPUPQMFX-HMAPJEAMSA-N
XLogP3.33
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 5114975
N-[3-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126219073
2-[(4Z)-4-[(1,5-dimethylpyrrol-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 50855835
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 16632629
N-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126205655
N-(2-methylphenyl)-2-[(4E)-4-[(1-methylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50853662
N-(2-methoxyphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 17354273
methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126253248
2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126214615
2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126225153
methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126245469
3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3618111

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide?
The IUPAC name of N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide (CID 126217998) is N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide?
The canonical SMILES for N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide is Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O.
What is the InChIKey of N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide?
The InChIKey is OOTXNKDPUPQMFX-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-16-9-7-8-12-21(16)27-23(32)15-30-25(34)22(28-26(30)35)14-20-13-17(2)31(18(20)3)29-24(33)19-10-5-4-6-11-19/h4-14H,15H2,1-3H3,(H,27,32)(H,28,35)(H,29,33)/b22-14-.
What are the key properties of N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide?
N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide has a molecular weight of 471.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[(Z)-[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide is sourced from PubChem (CID 126217998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).