di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine

C50H56N12O4 — CID 162052696

IUPACdi(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccc(-c2ncco2)cc1-c1ccc(N)cc1.Cc1ccc(-c2ncco2)cc1-c1ccc(NC(=O)N2CCN(C)CC2)cc1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H24N4O2.C16H14N2O.C7H6N4O.C5H12N2/c1-16-3-4-18(21-23-9-14-28-21)15-20(16)17-5-7-19(8-6-17)24-22(27)26-12-10-25(2)11-13-26;1-11-2-3-13(16-18-8-9-19-16)10-15(11)12-4-6-14(17)7-5-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-7-4-2-6-3-5-7/h3-9,14-15H,10-13H2,1-2H3,(H,24,27);2-10H,17H2,1H3;1-6H;6H,2-5H2,1H3
InChIKeyYYTHVLBIJODUKA-UHFFFAOYSA-N
MW889.08 g/mol
LogP8.11
Rot. Bonds5

About di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine

di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine (PubChem CID 162052696) has the molecular formula C50H56N12O4 and a molecular weight of 889.08 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine.

Molecular Properties

Compound Namedi(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine
PubChem CID162052696
Molecular FormulaC50H56N12O4
Molecular Weight889.08 g/mol
Exact Mass888.45
IUPAC Namedi(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccc(-c2ncco2)cc1-c1ccc(N)cc1.Cc1ccc(-c2ncco2)cc1-c1ccc(NC(=O)N2CCN(C)CC2)cc1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H24N4O2.C16H14N2O.C7H6N4O.C5H12N2/c1-16-3-4-18(21-23-9-14-28-21)15-20(16)17-5-7-19(8-6-17)24-22(27)26-12-10-25(2)11-13-26;1-11-2-3-13(16-18-8-9-19-16)10-15(11)12-4-6-14(17)7-5-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-7-4-2-6-3-5-7/h3-9,14-15H,10-13H2,1-2H3,(H,24,27);2-10H,17H2,1H3;1-6H;6H,2-5H2,1H3
InChIKeyYYTHVLBIJODUKA-UHFFFAOYSA-N
XLogP8.11
TPSA181.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine?
The IUPAC name of di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine (CID 162052696) is di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine.
What is the SMILES notation for di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine?
The canonical SMILES for di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine is CN1CCNCC1.Cc1ccc(-c2ncco2)cc1-c1ccc(N)cc1.Cc1ccc(-c2ncco2)cc1-c1ccc(NC(=O)N2CCN(C)CC2)cc1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine?
The InChIKey is YYTHVLBIJODUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C16H14N2O.C7H6N4O.C5H12N2/c1-16-3-4-18(21-23-9-14-28-21)15-20(16)17-5-7-19(8-6-17)24-22(27)26-12-10-25(2)11-13-26;1-11-2-3-13(16-18-8-9-19-16)10-15(11)12-4-6-14(17)7-5-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-7-4-2-6-3-5-7/h3-9,14-15H,10-13H2,1-2H3,(H,24,27);2-10H,17H2,1H3;1-6H;6H,2-5H2,1H3.
What are the key properties of di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine?
di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine has a molecular weight of 889.08 g/mol, XLogP of 8.11, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for di(imidazol-1-yl)methanone;4-methyl-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]phenyl]piperazine-1-carboxamide;4-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]aniline;1-methylpiperazine is sourced from PubChem (CID 162052696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).