1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine

C23H23N3O2 — CID 1039680

IUPAC1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
SMILESO=[N+]([O-])c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1
InChIInChI=1S/C23H23N3O2/c27-26(28)22-13-11-21(12-14-22)23-24(17-19-7-3-1-4-8-19)15-16-25(23)18-20-9-5-2-6-10-20/h1-14,23H,15-18H2
InChIKeyHGQZVRWIMOXMIN-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.61
Rot. Bonds6

About 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine

1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine (PubChem CID 1039680) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine.

Molecular Properties

Compound Name1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
PubChem CID1039680
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
SMILESO=[N+]([O-])c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1
InChIInChI=1S/C23H23N3O2/c27-26(28)22-13-11-21(12-14-22)23-24(17-19-7-3-1-4-8-19)15-16-25(23)18-20-9-5-2-6-10-20/h1-14,23H,15-18H2
InChIKeyHGQZVRWIMOXMIN-UHFFFAOYSA-N
XLogP4.61
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6554558
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
1,3-dibenzyl-6-nitro-2-phenyl-2H-quinazolin-4-one
CID 5030007
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine?
The IUPAC name of 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine (CID 1039680) is 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine.
What is the SMILES notation for 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine?
The canonical SMILES for 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine is O=[N+]([O-])c1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine?
The InChIKey is HGQZVRWIMOXMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-26(28)22-13-11-21(12-14-22)23-24(17-19-7-3-1-4-8-19)15-16-25(23)18-20-9-5-2-6-10-20/h1-14,23H,15-18H2.
What are the key properties of 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine?
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine has a molecular weight of 373.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine is sourced from PubChem (CID 1039680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).