ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate

C21H24FN3O5 — CID 10024969

IUPACethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCCOC(=O)/N=C(\N)c1ccc(CNC(=O)[C@H](OC)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C21H24FN3O5/c1-4-30-21(27)25-19(23)14-7-5-13(6-8-14)12-24-20(26)18(29-3)16-10-9-15(28-2)11-17(16)22/h5-11,18H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27)/t18-/m1/s1
InChIKeyDQHCYASUSUULKJ-GOSISDBHSA-N
MW417.44 g/mol
LogP2.70
Rot. Bonds8

About ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate

ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 10024969) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nameethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID10024969
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Nameethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCCOC(=O)/N=C(\N)c1ccc(CNC(=O)[C@H](OC)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C21H24FN3O5/c1-4-30-21(27)25-19(23)14-7-5-13(6-8-14)12-24-20(26)18(29-3)16-10-9-15(28-2)11-17(16)22/h5-11,18H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27)/t18-/m1/s1
InChIKeyDQHCYASUSUULKJ-GOSISDBHSA-N
XLogP2.70
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate with MolForge

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Related Compounds

(2S)-N-[(4-cyanophenyl)methyl]-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69288736
(2S)-N-[(4-cyanophenyl)methyl]-2-(2-fluoro-4-methoxyphenyl)-2-propoxyacetamide
CID 69291940
ethyl (NZ)-N-[amino-[4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 53258910
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate
CID 69288757
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
(NZ)-N-[amino-[4-[[[2-[2,6-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-2-ethoxyacetyl]amino]methyl]phenyl]methylidene]carbamate
CID 162568060
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
4-ethoxy-3-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 110762214
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877

Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate (CID 10024969) is ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate is CCOC(=O)/N=C(\N)c1ccc(CNC(=O)[C@H](OC)c2ccc(OC)cc2F)cc1.
What is the InChIKey of ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is DQHCYASUSUULKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-4-30-21(27)25-19(23)14-7-5-13(6-8-14)12-24-20(26)18(29-3)16-10-9-15(28-2)11-17(16)22/h5-11,18H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27)/t18-/m1/s1.
What are the key properties of ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate?
ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 417.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NZ)-N-[amino-[4-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 10024969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).