4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide

C49H47N7O2 — CID 158846449

IUPAC4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c1OCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3C)cc2)cc1
InChIInChI=1S/C28H25N3O.C21H22N4O/c1-20-26(17-30-21(2)28(20)32-19-23-6-4-3-5-7-23)18-31-27-14-12-25(13-15-27)24-10-8-22(16-29)9-11-24;1-13-18(11-24-14(2)20(13)26)12-25-19-9-7-16(8-10-19)15-3-5-17(6-4-15)21(22)23/h3-15,17,31H,18-19H2,1-2H3;3-11,25-26H,12H2,1-2H3,(H3,22,23)
InChIKeyIYWXHJFONGJGDK-UHFFFAOYSA-N
MW765.96 g/mol
LogP10.40
Rot. Bonds12

About 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide

4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide (PubChem CID 158846449) has the molecular formula C49H47N7O2 and a molecular weight of 765.96 g/mol. Its IUPAC name is 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
PubChem CID158846449
Molecular FormulaC49H47N7O2
Molecular Weight765.96 g/mol
Exact Mass765.38
IUPAC Name4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c1OCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3C)cc2)cc1
InChIInChI=1S/C28H25N3O.C21H22N4O/c1-20-26(17-30-21(2)28(20)32-19-23-6-4-3-5-7-23)18-31-27-14-12-25(13-15-27)24-10-8-22(16-29)9-11-24;1-13-18(11-24-14(2)20(13)26)12-25-19-9-7-16(8-10-19)15-3-5-17(6-4-15)21(22)23/h3-15,17,31H,18-19H2,1-2H3;3-11,25-26H,12H2,1-2H3,(H3,22,23)
InChIKeyIYWXHJFONGJGDK-UHFFFAOYSA-N
XLogP10.40
TPSA152.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 510.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
CID 158590534
4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636840
3-[[5-[(4-carbamimidoylanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzenecarboximidamide;3-[[5-[(4-cyanoanilino)methyl]-4-(1-fluoroethyl)-2-(fluoromethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 159078464
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
(E)-3-[5-[(4-carbamimidoylanilino)methyl]-3-[(3-carbamimidoylphenyl)methoxy]-4-methyl-2-pyridinyl]prop-2-enamide
CID 58636865
4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
CID 143226328
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
CID 58636867
4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 11956861
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
methyl 5-[[[4-(4-carbamimidoylphenyl)benzoyl]amino]methyl]-3-hydroxy-2-methylpyridine-4-carboxylate
CID 58636659

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
The IUPAC name of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide (CID 158846449) is 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide is Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cc2)c(C)c1OCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccc(NCc3cnc(C)c(O)c3C)cc2)cc1.
What is the InChIKey of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
The InChIKey is IYWXHJFONGJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O.C21H22N4O/c1-20-26(17-30-21(2)28(20)32-19-23-6-4-3-5-7-23)18-31-27-14-12-25(13-15-27)24-10-8-22(16-29)9-11-24;1-13-18(11-24-14(2)20(13)26)12-25-19-9-7-16(8-10-19)15-3-5-17(6-4-15)21(22)23/h3-15,17,31H,18-19H2,1-2H3;3-11,25-26H,12H2,1-2H3,(H3,22,23).
What are the key properties of 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide?
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide has a molecular weight of 765.96 g/mol, XLogP of 10.40, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide is sourced from PubChem (CID 158846449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).