(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine

C25H22ClN3 — CID 163629733

IUPAC(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine
SMILESClc1ccc([C@H]2N/C(=N\Cc3ccccc3)N[C@H]2c2ccc(C3=CC3)cc2)cc1
InChIInChI=1S/C25H22ClN3/c26-22-14-12-21(13-15-22)24-23(20-10-8-19(9-11-20)18-6-7-18)28-25(29-24)27-16-17-4-2-1-3-5-17/h1-6,8-15,23-24H,7,16H2,(H2,27,28,29)/t23-,24+/m0/s1
InChIKeyHVAYMNPYOGTIRU-BJKOFHAPSA-N
MW399.93 g/mol
LogP5.66
Rot. Bonds5

About (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine

(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine (PubChem CID 163629733) has the molecular formula C25H22ClN3 and a molecular weight of 399.93 g/mol. Its IUPAC name is (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine.

Molecular Properties

Compound Name(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine
PubChem CID163629733
Molecular FormulaC25H22ClN3
Molecular Weight399.93 g/mol
Exact Mass399.15
IUPAC Name(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine
SMILESClc1ccc([C@H]2N/C(=N\Cc3ccccc3)N[C@H]2c2ccc(C3=CC3)cc2)cc1
InChIInChI=1S/C25H22ClN3/c26-22-14-12-21(13-15-22)24-23(20-10-8-19(9-11-20)18-6-7-18)28-25(29-24)27-16-17-4-2-1-3-5-17/h1-6,8-15,23-24H,7,16H2,(H2,27,28,29)/t23-,24+/m0/s1
InChIKeyHVAYMNPYOGTIRU-BJKOFHAPSA-N
XLogP5.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2-[2-(2-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388794
(4R,5S)-2-[2-(3-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388802
(4R,5S)-N-[(3-fluorophenyl)methyl]-4,5-diphenylimidazolidin-2-imine
CID 135448190
(4S,5R)-4,5-bis(2-chlorophenyl)-N-[(3-fluorophenyl)methyl]imidazolidin-2-imine
CID 136018716
(4s,5r)-4,5-Bis(4-Chlorophenyl)-2-Methyl-4,5-Dihydro-1h-Imidazole
CID 71816470
(4R,5S)-2-[2-(4-chlorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388827
(4R,5S)-2,4,5-tris(4-chlorophenyl)-4,5-dihydro-1H-imidazole
CID 12980493
(4R,5S)-2-[(3-chlorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11256503
(4R,5S)-2-[(2-chlorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44389006
(4R,5S)-2-[(4-chlorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44389030
TA-383
CID 131180
(4R,5S)-2-(4-chlorophenyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 131181

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine?
The IUPAC name of (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine (CID 163629733) is (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine.
What is the SMILES notation for (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine?
The canonical SMILES for (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine is Clc1ccc([C@H]2N/C(=N\Cc3ccccc3)N[C@H]2c2ccc(C3=CC3)cc2)cc1.
What is the InChIKey of (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine?
The InChIKey is HVAYMNPYOGTIRU-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H22ClN3/c26-22-14-12-21(13-15-22)24-23(20-10-8-19(9-11-20)18-6-7-18)28-25(29-24)27-16-17-4-2-1-3-5-17/h1-6,8-15,23-24H,7,16H2,(H2,27,28,29)/t23-,24+/m0/s1.
What are the key properties of (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine?
(4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine has a molecular weight of 399.93 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-benzyl-4-(4-chlorophenyl)-5-[4-(cyclopropen-1-yl)phenyl]imidazolidin-2-imine is sourced from PubChem (CID 163629733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).