1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile

C20H21N5O2 — CID 9349930

IUPAC1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile
SMILESCc1c(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc(C#N)n1C
InChIInChI=1S/C20H21N5O2/c1-14-16(11-17(12-21)24(14)3)13-22-25-18(26)20(2,23-19(25)27)10-9-15-7-5-4-6-8-15/h4-8,11,13H,9-10H2,1-3H3,(H,23,27)/b22-13-/t20-/m1/s1
InChIKeyMSZHXLQIODXKGM-ZWAQGKOVSA-N
MW363.42 g/mol
LogP2.48
Rot. Bonds5

About 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile (PubChem CID 9349930) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile
PubChem CID9349930
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile
SMILESCc1c(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc(C#N)n1C
InChIInChI=1S/C20H21N5O2/c1-14-16(11-17(12-21)24(14)3)13-22-25-18(26)20(2,23-19(25)27)10-9-15-7-5-4-6-8-15/h4-8,11,13H,9-10H2,1-3H3,(H,23,27)/b22-13-/t20-/m1/s1
InChIKeyMSZHXLQIODXKGM-ZWAQGKOVSA-N
XLogP2.48
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)iminomethyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 9349588
(5S)-5-methyl-3-[(Z)-naphthalen-1-ylmethylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349665
(5S)-3-[(Z)-(2,3-dichlorophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349724
(5S)-5-methyl-3-[(Z)-(2-nitrophenyl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349708
(5R)-3-[(Z)-(2,6-difluorophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349955
2-[4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]phenoxy]acetonitrile
CID 9349998
(5S)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349946
(5R)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349951
(5S)-3-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349913
(5R)-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 135574391
(5S)-5-methyl-5-(2-phenylethyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9349777
(5S)-3-[(Z)-(4-anilinophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9045219

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile (CID 9349930) is 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile is Cc1c(/C=N\N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile?
The InChIKey is MSZHXLQIODXKGM-ZWAQGKOVSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-16(11-17(12-21)24(14)3)13-22-25-18(26)20(2,23-19(25)27)10-9-15-7-5-4-6-8-15/h4-8,11,13H,9-10H2,1-3H3,(H,23,27)/b22-13-/t20-/m1/s1.
What are the key properties of 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 9349930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).