benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one

C34H40N4O2 — CID 157191834

IUPACbenzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one
SMILESCC.CCC(=O)c1ccccc1.CO.[H]/N=C(\N)c1ccccc1.c1ccc(-c2cnc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C15H12N2.C9H10O.C7H8N2.C2H6.CH4O/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-9(10)8-6-4-3-5-7-8;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-11H,(H,16,17);3-7H,2H2,1H3;1-5H,(H3,8,9);1-2H3;2H,1H3
InChIKeyAPUCBPINMZOSBW-UHFFFAOYSA-N
MW536.72 g/mol
LogP7.63
Rot. Bonds5

About benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one

benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one (PubChem CID 157191834) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one.

Molecular Properties

Compound Namebenzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one
PubChem CID157191834
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Namebenzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one
SMILESCC.CCC(=O)c1ccccc1.CO.[H]/N=C(\N)c1ccccc1.c1ccc(-c2cnc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C15H12N2.C9H10O.C7H8N2.C2H6.CH4O/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-9(10)8-6-4-3-5-7-8;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-11H,(H,16,17);3-7H,2H2,1H3;1-5H,(H3,8,9);1-2H3;2H,1H3
InChIKeyAPUCBPINMZOSBW-UHFFFAOYSA-N
XLogP7.63
TPSA115.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzenecarboximidamide;propanoic acid
CID 159833627
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176
benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride
CID 161045377
4-(2-ethyl-1H-imidazol-5-yl)benzenecarboximidamide
CID 67124587
2,5-diphenyl-1H-imidazole;1H-pyrrole
CID 174802105
4-[2-[1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzamide
CID 77106448
ethane;4-phenylbenzenecarboximidamide
CID 91221015
2,5-diphenyl-1H-imidazole;2-methylbenzene-1,3-dicarboxylic acid
CID 174426614
4-carbamimidoyl-N-[2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 66675175
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
1-phenyl(111C)propan-1-one
CID 11159350
N-(4-carbamimidoylphenyl)-4-phenyl-3-(5-phenyl-1H-imidazol-2-yl)butanamide
CID 66674454

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one?
The IUPAC name of benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one (CID 157191834) is benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one.
What is the SMILES notation for benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one?
The canonical SMILES for benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one is CC.CCC(=O)c1ccccc1.CO.[H]/N=C(\N)c1ccccc1.c1ccc(-c2cnc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one?
The InChIKey is APUCBPINMZOSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2.C9H10O.C7H8N2.C2H6.CH4O/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-9(10)8-6-4-3-5-7-8;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-11H,(H,16,17);3-7H,2H2,1H3;1-5H,(H3,8,9);1-2H3;2H,1H3.
What are the key properties of benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one?
benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one has a molecular weight of 536.72 g/mol, XLogP of 7.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one is sourced from PubChem (CID 157191834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).