N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione

C29H34FN5O5 — CID 143991041

IUPACN-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCCN1CCN(C(=O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1.CCNC(=O)c1c(C)ccc(OC)c1F
InChIInChI=1S/C18H20N4O3.C11H14FNO2/c1-2-21-9-11-22(12-10-21)17(24)14-6-3-13(4-7-14)5-8-15-16(23)20-18(25)19-15;1-4-13-11(14)9-7(2)5-6-8(15-3)10(9)12/h3-4,6-7,15H,2,9-12H2,1H3,(H2,19,20,23,25);5-6H,4H2,1-3H3,(H,13,14)
InChIKeyCTFVILUSCZRNOO-UHFFFAOYSA-N
MW551.62 g/mol
LogP1.92
Rot. Bonds5

About N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione

N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 143991041) has the molecular formula C29H34FN5O5 and a molecular weight of 551.62 g/mol. Its IUPAC name is N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound NameN-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID143991041
Molecular FormulaC29H34FN5O5
Molecular Weight551.62 g/mol
Exact Mass551.25
IUPAC NameN-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCCN1CCN(C(=O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1.CCNC(=O)c1c(C)ccc(OC)c1F
InChIInChI=1S/C18H20N4O3.C11H14FNO2/c1-2-21-9-11-22(12-10-21)17(24)14-6-3-13(4-7-14)5-8-15-16(23)20-18(25)19-15;1-4-13-11(14)9-7(2)5-6-8(15-3)10(9)12/h3-4,6-7,15H,2,9-12H2,1H3,(H2,19,20,23,25);5-6H,4H2,1-3H3,(H,13,14)
InChIKeyCTFVILUSCZRNOO-UHFFFAOYSA-N
XLogP1.92
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
ethane;5-[2-[4-[4-[(Z)-1-(4-ethylpiperazin-1-yl)but-1-enyl]-2-oxopyrrolidin-1-yl]phenyl]ethynyl]imidazolidine-2,4-dione;1-[5-methoxy-2-(2-methylbutyl)phenyl]ethanone;propane
CID 143991170
4-(4-methoxy-3-methylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812267
N-(3-chloro-4-methoxyphenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60514235
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78898984
N-[(4-fluorophenyl)methyl]-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60512190
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 36877786
N-butyl-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 18163310
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 80550753
N-(3,4-difluorophenyl)-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109046325
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 143991041) is N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione is CCN1CCN(C(=O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1.CCNC(=O)c1c(C)ccc(OC)c1F.
What is the InChIKey of N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is CTFVILUSCZRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.C11H14FNO2/c1-2-21-9-11-22(12-10-21)17(24)14-6-3-13(4-7-14)5-8-15-16(23)20-18(25)19-15;1-4-13-11(14)9-7(2)5-6-8(15-3)10(9)12/h3-4,6-7,15H,2,9-12H2,1H3,(H2,19,20,23,25);5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione?
N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 551.62 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-3-methoxy-6-methylbenzamide;5-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143991041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).