(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide

C29H36F2N4O4 — CID 88857952

IUPAC(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/OCC1(CCOCc2ccc(OC)cc2)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1
InChIInChI=1S/C29H36F2N4O4/c1-34-10-12-35(13-11-34)26(18-32)27(28(36)33-24-16-22(30)15-23(31)17-24)39-20-29(7-8-29)9-14-38-19-21-3-5-25(37-2)6-4-21/h3-6,15-18,32H,7-14,19-20H2,1-2H3,(H,33,36)/b27-26-,32-18+
InChIKeyMXFAIVJBUICAPW-HSVXZTSWSA-N
MW542.63 g/mol
LogP4.42
Rot. Bonds13

About (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide

(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 88857952) has the molecular formula C29H36F2N4O4 and a molecular weight of 542.63 g/mol. Its IUPAC name is (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide
PubChem CID88857952
Molecular FormulaC29H36F2N4O4
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Name(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/OCC1(CCOCc2ccc(OC)cc2)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1
InChIInChI=1S/C29H36F2N4O4/c1-34-10-12-35(13-11-34)26(18-32)27(28(36)33-24-16-22(30)15-23(31)17-24)39-20-29(7-8-29)9-14-38-19-21-3-5-25(37-2)6-4-21/h3-6,15-18,32H,7-14,19-20H2,1-2H3,(H,33,36)/b27-26-,32-18+
InChIKeyMXFAIVJBUICAPW-HSVXZTSWSA-N
XLogP4.42
TPSA87.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478798
3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91068364
(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide
CID 142829810
(Z)-N-(3-chlorophenyl)-4-imino-3-[4-[(2-methyl-1,3-benzothiazol-6-yl)methylsulfamoyl]piperazin-1-yl]-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 70686165
(Z)-3-imidazolidin-1-yl-4-imino-N-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methoxy]but-2-enamide
CID 145478271
N-(4-methoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995872
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
5-[(4-methoxyphenyl)methoxy]pentanehydrazide
CID 63575038
N-(3-fluoro-5-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 114262457
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-morpholin-4-ylbut-2-enamide
CID 142829790

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide (CID 88857952) is (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide is [H]/N=C/C(=C(/OCC1(CCOCc2ccc(OC)cc2)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1.
What is the InChIKey of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is MXFAIVJBUICAPW-HSVXZTSWSA-N. The full InChI is InChI=1S/C29H36F2N4O4/c1-34-10-12-35(13-11-34)26(18-32)27(28(36)33-24-16-22(30)15-23(31)17-24)39-20-29(7-8-29)9-14-38-19-21-3-5-25(37-2)6-4-21/h3-6,15-18,32H,7-14,19-20H2,1-2H3,(H,33,36)/b27-26-,32-18+.
What are the key properties of (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide?
(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 542.63 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 88857952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).