N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

C29H28N4O4 — CID 126021151

IUPACN-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C29H28N4O4/c1-3-36-27-18-22(14-15-26(27)37-20-28(34)31-24-12-6-4-10-21(24)2)19-30-32-29(35)23-11-5-7-13-25(23)33-16-8-9-17-33/h4-19H,3,20H2,1-2H3,(H,31,34)(H,32,35)/b30-19-
InChIKeyQECCPLZHQRLIEC-FSGOGVSDSA-N
MW496.57 g/mol
LogP4.97
Rot. Bonds10

About N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 126021151) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID126021151
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C29H28N4O4/c1-3-36-27-18-22(14-15-26(27)37-20-28(34)31-24-12-6-4-10-21(24)2)19-30-32-29(35)23-11-5-7-13-25(23)33-16-8-9-17-33/h4-19H,3,20H2,1-2H3,(H,31,34)(H,32,35)/b30-19-
InChIKeyQECCPLZHQRLIEC-FSGOGVSDSA-N
XLogP4.97
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 126018317
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
2-methoxy-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126016968
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
N-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6028374
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 4174935
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126018675
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728
2-(3-bromophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126021656
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]naphthalene-1-carboxamide
CID 126023935
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 3508725

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide (CID 126021151) is N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2-n2cccc2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is QECCPLZHQRLIEC-FSGOGVSDSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-3-36-27-18-22(14-15-26(27)37-20-28(34)31-24-12-6-4-10-21(24)2)19-30-32-29(35)23-11-5-7-13-25(23)33-16-8-9-17-33/h4-19H,3,20H2,1-2H3,(H,31,34)(H,32,35)/b30-19-.
What are the key properties of N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 496.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 126021151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).