N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide

C25H26ClN3O5 — CID 89256688

IUPACN-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide
SMILESC#Cc1ccc(NC(=O)C(C(C)C)N2C(=O)N[C@H](c3ccc(OCCOC)cc3)C2=O)c(Cl)c1
InChIInChI=1S/C25H26ClN3O5/c1-5-16-6-11-20(19(26)14-16)27-23(30)22(15(2)3)29-24(31)21(28-25(29)32)17-7-9-18(10-8-17)34-13-12-33-4/h1,6-11,14-15,21-22H,12-13H2,2-4H3,(H,27,30)(H,28,32)/t21-,22?/m1/s1
InChIKeyVAHWTBITJINPFD-ZMFCMNQTSA-N
MW483.95 g/mol
LogP3.60
Rot. Bonds9

About N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide

N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide (PubChem CID 89256688) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide
PubChem CID89256688
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC NameN-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide
SMILESC#Cc1ccc(NC(=O)C(C(C)C)N2C(=O)N[C@H](c3ccc(OCCOC)cc3)C2=O)c(Cl)c1
InChIInChI=1S/C25H26ClN3O5/c1-5-16-6-11-20(19(26)14-16)27-23(30)22(15(2)3)29-24(31)21(28-25(29)32)17-7-9-18(10-8-17)34-13-12-33-4/h1,6-11,14-15,21-22H,12-13H2,2-4H3,(H,27,30)(H,28,32)/t21-,22?/m1/s1
InChIKeyVAHWTBITJINPFD-ZMFCMNQTSA-N
XLogP3.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide
CID 68620449
(2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 87654596
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
CID 143528439
N-(2-chloro-4-iodophenyl)-2-[4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
CID 68618814
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-[4-(cyclopropylmethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 143528486
(3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 71080794
(3S)-N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 71080722
(2S,3S)-N-[4-(azetidin-1-yl)-2-fluorophenyl]-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 68619801
N-(2-fluoro-4-iodophenyl)-3-methyl-2-[4-[4-(2-morpholin-4-ylethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]butanamide
CID 68620558
ethane;(2S)-N-(2-fluoro-4-methylphenyl)-3-methyl-2-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]butanamide;molecular hydrogen
CID 143528483
N-(2-chloro-4-iodophenyl)-2-[(4R)-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 140518998
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
CID 143528362

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide?
The IUPAC name of N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide (CID 89256688) is N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide.
What is the SMILES notation for N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide?
The canonical SMILES for N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide is C#Cc1ccc(NC(=O)C(C(C)C)N2C(=O)N[C@H](c3ccc(OCCOC)cc3)C2=O)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide?
The InChIKey is VAHWTBITJINPFD-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-5-16-6-11-20(19(26)14-16)27-23(30)22(15(2)3)29-24(31)21(28-25(29)32)17-7-9-18(10-8-17)34-13-12-33-4/h1,6-11,14-15,21-22H,12-13H2,2-4H3,(H,27,30)(H,28,32)/t21-,22?/m1/s1.
What are the key properties of N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide?
N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 483.95 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-ethynylphenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 89256688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).