N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen

C36H50N8O4 — CID 145098672

IUPACN-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen
SMILESCCC(C)C(C)/N=C/NN(O)c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@H](c5ccccc5)O4)cc3)CC2)cc1.Cn1nccn1.[H][H]
InChIInChI=1S/C33H43N5O4.C3H5N3.H2/c1-4-25(2)26(3)34-24-35-38(39)30-12-10-28(11-13-30)36-18-20-37(21-19-36)29-14-16-31(17-15-29)40-22-32-23-41-33(42-32)27-8-6-5-7-9-27;1-6-4-2-3-5-6;/h5-17,24-26,32-33,39H,4,18-23H2,1-3H3,(H,34,35);2-3H,1H3;1H/t25?,26?,32-,33-;;/m1../s1
InChIKeyAWSDMPIXXILBRO-CNTTVKLISA-N
MW658.85 g/mol
LogP5.73
Rot. Bonds12

About N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen

N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen (PubChem CID 145098672) has the molecular formula C36H50N8O4 and a molecular weight of 658.85 g/mol. Its IUPAC name is N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen.

Molecular Properties

Compound NameN-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen
PubChem CID145098672
Molecular FormulaC36H50N8O4
Molecular Weight658.85 g/mol
Exact Mass658.40
IUPAC NameN-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen
SMILESCCC(C)C(C)/N=C/NN(O)c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@H](c5ccccc5)O4)cc3)CC2)cc1.Cn1nccn1.[H][H]
InChIInChI=1S/C33H43N5O4.C3H5N3.H2/c1-4-25(2)26(3)34-24-35-38(39)30-12-10-28(11-13-30)36-18-20-37(21-19-36)29-14-16-31(17-15-29)40-22-32-23-41-33(42-32)27-8-6-5-7-9-27;1-6-4-2-3-5-6;/h5-17,24-26,32-33,39H,4,18-23H2,1-3H3,(H,34,35);2-3H,1H3;1H/t25?,26?,32-,33-;;/m1../s1
InChIKeyAWSDMPIXXILBRO-CNTTVKLISA-N
XLogP5.73
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen with MolForge

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Related Compounds

2-(3-aminobutan-2-yl)-4-[4-[4-[4-[[(4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-methyltriazole
CID 144755125
2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129168249
2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyridin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129168255
4-butan-2-yl-2-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129168179
1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one
CID 145098558
[N-(butan-2-ylcarbamoyl)-4-[4-[4-[[2-pyridin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]methylideneazanium
CID 147320672
2,3-dimethylbutane;tris(2-(phenoxymethyl)oxirane);4-phenyldioxolane
CID 158711224
4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
CID 129168240
2-ethoxy-4-(phenoxymethyl)-1,3-dioxolane
CID 121010325
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 145098542
2-butan-2-yl-4-[4-[4-[4-[[2-(2-methoxyphenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 121327041
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 163443625

Frequently Asked Questions

What is the IUPAC name of N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen?
The IUPAC name of N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen (CID 145098672) is N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen.
What is the SMILES notation for N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen?
The canonical SMILES for N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen is CCC(C)C(C)/N=C/NN(O)c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@H](c5ccccc5)O4)cc3)CC2)cc1.Cn1nccn1.[H][H].
What is the InChIKey of N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen?
The InChIKey is AWSDMPIXXILBRO-CNTTVKLISA-N. The full InChI is InChI=1S/C33H43N5O4.C3H5N3.H2/c1-4-25(2)26(3)34-24-35-38(39)30-12-10-28(11-13-30)36-18-20-37(21-19-36)29-14-16-31(17-15-29)40-22-32-23-41-33(42-32)27-8-6-5-7-9-27;1-6-4-2-3-5-6;/h5-17,24-26,32-33,39H,4,18-23H2,1-3H3,(H,34,35);2-3H,1H3;1H/t25?,26?,32-,33-;;/m1../s1.
What are the key properties of N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen?
N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen has a molecular weight of 658.85 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-hydroxy-4-[4-[4-[[(2R,4R)-2-phenyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]anilino]-N'-(3-methylpentan-2-yl)methanimidamide;2-methyltriazole;molecular hydrogen is sourced from PubChem (CID 145098672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).