ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride

C33H35ClN2O5 — CID 10166951

IUPACethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride
SMILESCCOC(=O)/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1.Cl
InChIInChI=1S/C33H34N2O5.ClH/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26;/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37);1H
InChIKeyXGNLHHUSISOJPI-UHFFFAOYSA-N
MW575.11 g/mol
LogP7.16
Rot. Bonds10

About ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride

ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride (PubChem CID 10166951) has the molecular formula C33H35ClN2O5 and a molecular weight of 575.11 g/mol. Its IUPAC name is ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride
PubChem CID10166951
Molecular FormulaC33H35ClN2O5
Molecular Weight575.11 g/mol
Exact Mass574.22
IUPAC Nameethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride
SMILESCCOC(=O)/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1.Cl
InChIInChI=1S/C33H34N2O5.ClH/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26;/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37);1H
InChIKeyXGNLHHUSISOJPI-UHFFFAOYSA-N
XLogP7.16
TPSA103.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 57.16
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride?
The IUPAC name of ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride (CID 10166951) is ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride.
What is the SMILES notation for ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride?
The canonical SMILES for ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride is CCOC(=O)/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1.Cl.
What is the InChIKey of ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride?
The InChIKey is XGNLHHUSISOJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5.ClH/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26;/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37);1H.
What are the key properties of ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride?
ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride has a molecular weight of 575.11 g/mol, XLogP of 7.16, 10 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-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride is sourced from PubChem (CID 10166951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).