2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide

C51H59N9O4 — CID 157157846

IUPAC2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide
SMILESCOc1ccc(-c2ccccc2)c(/N=C(\N)N(C)C)c1.COc1ccc(-c2ccccc2)c(/N=C(\N)N2CCOCC2)c1.N/C(=N\c1ccccc1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C18H21N3O2.C17H19N3O.C16H19N3O/c1-22-15-7-8-16(14-5-3-2-4-6-14)17(13-15)20-18(19)21-9-11-23-12-10-21;18-17(20-10-12-21-13-11-20)19-16-9-5-4-8-15(16)14-6-2-1-3-7-14;1-19(2)16(17)18-15-11-13(20-3)9-10-14(15)12-7-5-4-6-8-12/h2-8,13H,9-12H2,1H3,(H2,19,20);1-9H,10-13H2,(H2,18,19);4-11H,1-3H3,(H2,17,18)
InChIKeyAMAIDCAFNPXFQW-UHFFFAOYSA-N
MW862.09 g/mol
LogP8.14
Rot. Bonds8

About 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide

2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide (PubChem CID 157157846) has the molecular formula C51H59N9O4 and a molecular weight of 862.09 g/mol. Its IUPAC name is 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide.

Molecular Properties

Compound Name2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide
PubChem CID157157846
Molecular FormulaC51H59N9O4
Molecular Weight862.09 g/mol
Exact Mass861.47
IUPAC Name2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide
SMILESCOc1ccc(-c2ccccc2)c(/N=C(\N)N(C)C)c1.COc1ccc(-c2ccccc2)c(/N=C(\N)N2CCOCC2)c1.N/C(=N\c1ccccc1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C18H21N3O2.C17H19N3O.C16H19N3O/c1-22-15-7-8-16(14-5-3-2-4-6-14)17(13-15)20-18(19)21-9-11-23-12-10-21;18-17(20-10-12-21-13-11-20)19-16-9-5-4-8-15(16)14-6-2-1-3-7-14;1-19(2)16(17)18-15-11-13(20-3)9-10-14(15)12-7-5-4-6-8-12/h2-8,13H,9-12H2,1H3,(H2,19,20);1-9H,10-13H2,(H2,18,19);4-11H,1-3H3,(H2,17,18)
InChIKeyAMAIDCAFNPXFQW-UHFFFAOYSA-N
XLogP8.14
TPSA161.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[2-(4-methoxyphenyl)phenyl]-1,1-dimethylguanidine
CID 19089172
1-(5-methoxy-2-phenylphenyl)-1,2-dimethylguanidine
CID 67872185
N'-[(4-methoxyphenyl)-phenylmethyl]morpholine-4-carboximidamide
CID 21312379
1-morpholin-4-yl-2-phenyl-N-(2-phenylphenyl)ethanimine
CID 10832126
1,1-dimethyl-2-[2-(morpholin-4-ylmethyl)phenyl]guanidine
CID 15746464
N'-(2-piperidin-1-ylphenyl)morpholine-4-carboximidamide
CID 15746476
N'-[4-(2-hydroxyphenyl)-6-phenylpyrimidin-2-yl]morpholine-4-carboximidamide
CID 135468143
N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54542034
4-ethyl-N'-(2-phenylphenyl)piperazine-1-carboximidamide;4-methyl-N'-(4-methylsulfanyl-2-phenylphenyl)piperazine-1-carboximidamide
CID 67871665
N'-[2-(2,4-dichlorophenoxy)phenyl]morpholine-4-carboximidamide
CID 134101411
ethyl 6-methoxy-1-morpholin-4-yl-3-phenyl-1H-indene-2-carboxylate
CID 11603303
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]morpholine-4-carboximidamide
CID 111037502

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide?
The IUPAC name of 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide (CID 157157846) is 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide.
What is the SMILES notation for 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide?
The canonical SMILES for 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide is COc1ccc(-c2ccccc2)c(/N=C(\N)N(C)C)c1.COc1ccc(-c2ccccc2)c(/N=C(\N)N2CCOCC2)c1.N/C(=N\c1ccccc1-c1ccccc1)N1CCOCC1.
What is the InChIKey of 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide?
The InChIKey is AMAIDCAFNPXFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C17H19N3O.C16H19N3O/c1-22-15-7-8-16(14-5-3-2-4-6-14)17(13-15)20-18(19)21-9-11-23-12-10-21;18-17(20-10-12-21-13-11-20)19-16-9-5-4-8-15(16)14-6-2-1-3-7-14;1-19(2)16(17)18-15-11-13(20-3)9-10-14(15)12-7-5-4-6-8-12/h2-8,13H,9-12H2,1H3,(H2,19,20);1-9H,10-13H2,(H2,18,19);4-11H,1-3H3,(H2,17,18).
What are the key properties of 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide?
2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide has a molecular weight of 862.09 g/mol, XLogP of 8.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-phenylphenyl)-1,1-dimethylguanidine;N'-(5-methoxy-2-phenylphenyl)morpholine-4-carboximidamide;N'-(2-phenylphenyl)morpholine-4-carboximidamide is sourced from PubChem (CID 157157846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).