N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C26H30N4O4 — CID 16553500

IUPACN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C26H30N4O4/c1-6-33-24-15-20(12-13-23(24)34-17-25(31)29(4)5)16-27-28-26(32)22-14-18(2)30(19(22)3)21-10-8-7-9-11-21/h7-16H,6,17H2,1-5H3,(H,28,32)/b27-16+
InChIKeyYVVUNCQXHLGEMD-JVWAILMASA-N
MW462.55 g/mol
LogP3.72
Rot. Bonds9

About N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 16553500) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID16553500
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C26H30N4O4/c1-6-33-24-15-20(12-13-23(24)34-17-25(31)29(4)5)16-27-28-26(32)22-14-18(2)30(19(22)3)21-10-8-7-9-11-21/h7-16H,6,17H2,1-5H3,(H,28,32)/b27-16+
InChIKeyYVVUNCQXHLGEMD-JVWAILMASA-N
XLogP3.72
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6910148
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253
methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 16553494
N-[(Z)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 9015583
N-[(E)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929430
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide
CID 2403557
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929317
2-amino-N-[(Z)-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110512029
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
2-[2-ethoxy-4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 7933596

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 16553500) is N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OCC(=O)N(C)C.
What is the InChIKey of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is YVVUNCQXHLGEMD-JVWAILMASA-N. The full InChI is InChI=1S/C26H30N4O4/c1-6-33-24-15-20(12-13-23(24)34-17-25(31)29(4)5)16-27-28-26(32)22-14-18(2)30(19(22)3)21-10-8-7-9-11-21/h7-16H,6,17H2,1-5H3,(H,28,32)/b27-16+.
What are the key properties of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 16553500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).