N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride

C22H24Cl2N6O2 — CID 131880365

IUPACN,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
SMILESCl.Cl.O=C(C=CC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/C22H22N6O2.2ClH/c29-19(27-17-5-1-3-15(13-17)21-23-9-10-24-21)7-8-20(30)28-18-6-2-4-16(14-18)22-25-11-12-26-22;;/h1-8,13-14H,9-12H2,(H,23,24)(H,25,26)(H,27,29)(H,28,30);2*1H
InChIKeyKRTPTLYFMPVMKA-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.36
Rot. Bonds6

About N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride

N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride (PubChem CID 131880365) has the molecular formula C22H24Cl2N6O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride.

Molecular Properties

Compound NameN,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
PubChem CID131880365
Molecular FormulaC22H24Cl2N6O2
Molecular Weight475.38 g/mol
Exact Mass474.13
IUPAC NameN,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
SMILESCl.Cl.O=C(C=CC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/C22H22N6O2.2ClH/c29-19(27-17-5-1-3-15(13-17)21-23-9-10-24-21)7-8-20(30)28-18-6-2-4-16(14-18)22-25-11-12-26-22;;/h1-8,13-14H,9-12H2,(H,23,24)(H,25,26)(H,27,29)(H,28,30);2*1H
InChIKeyKRTPTLYFMPVMKA-UHFFFAOYSA-N
XLogP2.36
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-phenylurea
CID 66919843
CID 89119273
CID 89119273
1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
CID 54612096
1-(3-chloro-4-methylphenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919861
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,4-difluorobenzamide
CID 82252406
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 82252612
1-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919884
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-phenoxybutanamide
CID 82240196
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188
1-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 66919885
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 82253063

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride?
The IUPAC name of N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride (CID 131880365) is N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride.
What is the SMILES notation for N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride?
The canonical SMILES for N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride is Cl.Cl.O=C(C=CC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1.
What is the InChIKey of N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride?
The InChIKey is KRTPTLYFMPVMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.2ClH/c29-19(27-17-5-1-3-15(13-17)21-23-9-10-24-21)7-8-20(30)28-18-6-2-4-16(14-18)22-25-11-12-26-22;;/h1-8,13-14H,9-12H2,(H,23,24)(H,25,26)(H,27,29)(H,28,30);2*1H.
What are the key properties of N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride?
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride has a molecular weight of 475.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride is sourced from PubChem (CID 131880365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).