ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate

C30H37FN4O4 — CID 162469257

IUPACethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(CN(C)c2cccc(N(C)Cc3ccc(/C(=N/[H])OCC)cc3OC)c2F)c(OC)c1
InChIInChI=1S/C30H37FN4O4/c1-7-38-29(32)20-12-14-22(26(16-20)36-5)18-34(3)24-10-9-11-25(28(24)31)35(4)19-23-15-13-21(17-27(23)37-6)30(33)39-8-2/h9-17,32-33H,7-8,18-19H2,1-6H3/b32-29-,33-30-
InChIKeyPHFUTVHMYPWELV-ULHGOQRHSA-N
MW536.65 g/mol
LogP5.84
Rot. Bonds12

About ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate

ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate (PubChem CID 162469257) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate
PubChem CID162469257
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Nameethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(CN(C)c2cccc(N(C)Cc3ccc(/C(=N/[H])OCC)cc3OC)c2F)c(OC)c1
InChIInChI=1S/C30H37FN4O4/c1-7-38-29(32)20-12-14-22(26(16-20)36-5)18-34(3)24-10-9-11-25(28(24)31)35(4)19-23-15-13-21(17-27(23)37-6)30(33)39-8-2/h9-17,32-33H,7-8,18-19H2,1-6H3/b32-29-,33-30-
InChIKeyPHFUTVHMYPWELV-ULHGOQRHSA-N
XLogP5.84
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.84
H-Bond Donors ≤ 52
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

4-[(2-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483505
2-[(2-methoxyphenyl)methyl-methylamino]-4-methylbenzenecarboximidamide
CID 62308476
4-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 63094373
ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-2-methoxy-N-methylaniline
CID 107113327
4-[(2-methoxy-5-methylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62970325
ethyl 3-chloro-4-fluorobenzenecarboximidate chloride
CID 45108649
ethyl 2-chloro-6-methoxybenzenecarboximidate
CID 104817644
4-[(3-methoxy-N-methylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483506
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
N-[[4-carbamimidoyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11191396
[3-(C-ethoxycarbonimidoyl)phenyl]boronic acid
CID 55266619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate?
The IUPAC name of ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate (CID 162469257) is ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate.
What is the SMILES notation for ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate?
The canonical SMILES for ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate is [H]/N=C(\OCC)c1ccc(CN(C)c2cccc(N(C)Cc3ccc(/C(=N/[H])OCC)cc3OC)c2F)c(OC)c1.
What is the InChIKey of ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate?
The InChIKey is PHFUTVHMYPWELV-ULHGOQRHSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-7-38-29(32)20-12-14-22(26(16-20)36-5)18-34(3)24-10-9-11-25(28(24)31)35(4)19-23-15-13-21(17-27(23)37-6)30(33)39-8-2/h9-17,32-33H,7-8,18-19H2,1-6H3/b32-29-,33-30-.
What are the key properties of ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate?
ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate has a molecular weight of 536.65 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[[4-(C-ethoxycarbonimidoyl)-2-methoxyphenyl]methyl-methylamino]-2-fluoro-N-methylanilino]methyl]-3-methoxybenzenecarboximidate is sourced from PubChem (CID 162469257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).