butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one

C52H80N4O3 — CID 171095518

IUPACbutane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one
SMILESC=CN(C)c1ccc(Oc2ccc(N/C(=N\C=C\CC)c3c(C)ccc(C)c3OCC(C)CCCC)cc2C)cc1C(C)CC.CCCC.CNC/C=C/C(=O)C(C)C
InChIInChI=1S/C40H55N3O2.C8H15NO.C4H10/c1-11-15-17-28(5)27-44-39-31(8)19-18-30(7)38(39)40(41-24-16-12-2)42-33-20-23-37(32(9)25-33)45-34-21-22-36(43(10)14-4)35(26-34)29(6)13-3;1-7(2)8(10)5-4-6-9-3;1-3-4-2/h14,16,18-26,28-29H,4,11-13,15,17,27H2,1-3,5-10H3,(H,41,42);4-5,7,9H,6H2,1-3H3;3-4H2,1-2H3/b24-16+;5-4+;
InChIKeyLESDRFARWXKPLY-TXJOERJISA-N
MW809.24 g/mol
LogP14.28
Rot. Bonds21

About butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one

butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one (PubChem CID 171095518) has the molecular formula C52H80N4O3 and a molecular weight of 809.24 g/mol. Its IUPAC name is butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one.

Molecular Properties

Compound Namebutane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one
PubChem CID171095518
Molecular FormulaC52H80N4O3
Molecular Weight809.24 g/mol
Exact Mass808.62
IUPAC Namebutane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one
SMILESC=CN(C)c1ccc(Oc2ccc(N/C(=N\C=C\CC)c3c(C)ccc(C)c3OCC(C)CCCC)cc2C)cc1C(C)CC.CCCC.CNC/C=C/C(=O)C(C)C
InChIInChI=1S/C40H55N3O2.C8H15NO.C4H10/c1-11-15-17-28(5)27-44-39-31(8)19-18-30(7)38(39)40(41-24-16-12-2)42-33-20-23-37(32(9)25-33)45-34-21-22-36(43(10)14-4)35(26-34)29(6)13-3;1-7(2)8(10)5-4-6-9-3;1-3-4-2/h14,16,18-26,28-29H,4,11-13,15,17,27H2,1-3,5-10H3,(H,41,42);4-5,7,9H,6H2,1-3H3;3-4H2,1-2H3/b24-16+;5-4+;
InChIKeyLESDRFARWXKPLY-TXJOERJISA-N
XLogP14.28
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.24
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one with MolForge

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Related Compounds

butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane
CID 171094548
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 171094483
N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol
CID 162428875
4-(methylamino)-N-(3-methyl-4-propan-2-yloxyphenyl)butanamide
CID 119802582
(2S)-N-(4-ethoxy-3-methylphenyl)-2-methoxy-2-methylhexanamide
CID 100700557
2-[(E)-(4-ethoxyphenyl)methylideneamino]oxy-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511868
2-methyl-N-[3-methyl-4-(2-methylpropoxy)phenyl]-2-propoxyheptanamide
CID 133246325
2-(2-butan-2-ylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 17150580
N-(4-butan-2-yloxy-3-methylphenyl)-2-methoxy-2-methylhexanamide
CID 133246040
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79201568
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)hexanamide
CID 20665661
2-(2-butan-2-ylphenoxy)-N-(4-prop-2-enoxyphenyl)acetamide
CID 4952443

Frequently Asked Questions

What is the IUPAC name of butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one?
The IUPAC name of butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one (CID 171095518) is butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one.
What is the SMILES notation for butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one?
The canonical SMILES for butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one is C=CN(C)c1ccc(Oc2ccc(N/C(=N\C=C\CC)c3c(C)ccc(C)c3OCC(C)CCCC)cc2C)cc1C(C)CC.CCCC.CNC/C=C/C(=O)C(C)C.
What is the InChIKey of butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one?
The InChIKey is LESDRFARWXKPLY-TXJOERJISA-N. The full InChI is InChI=1S/C40H55N3O2.C8H15NO.C4H10/c1-11-15-17-28(5)27-44-39-31(8)19-18-30(7)38(39)40(41-24-16-12-2)42-33-20-23-37(32(9)25-33)45-34-21-22-36(43(10)14-4)35(26-34)29(6)13-3;1-7(2)8(10)5-4-6-9-3;1-3-4-2/h14,16,18-26,28-29H,4,11-13,15,17,27H2,1-3,5-10H3,(H,41,42);4-5,7,9H,6H2,1-3H3;3-4H2,1-2H3/b24-16+;5-4+;.
What are the key properties of butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one?
butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one has a molecular weight of 809.24 g/mol, XLogP of 14.28, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-N'-[(E)-but-1-enyl]-3,6-dimethyl-2-(2-methylhexoxy)benzenecarboximidamide;(E)-2-methyl-6-(methylamino)hex-4-en-3-one is sourced from PubChem (CID 171095518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).