ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate

C33H34N2O3S — CID 140519923

IUPACethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1cccc(OCCCN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C33H34N2O3S/c1-2-37-33(36)25-34(23-26-12-4-3-5-13-26)24-27-14-10-15-28(22-27)38-21-11-20-35-29-16-6-8-18-31(29)39-32-19-9-7-17-30(32)35/h3-10,12-19,22H,2,11,20-21,23-25H2,1H3
InChIKeyKGEHQTDQZSYJMU-UHFFFAOYSA-N
MW538.71 g/mol
LogP7.32
Rot. Bonds12

About ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate

ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate (PubChem CID 140519923) has the molecular formula C33H34N2O3S and a molecular weight of 538.71 g/mol. Its IUPAC name is ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate
PubChem CID140519923
Molecular FormulaC33H34N2O3S
Molecular Weight538.71 g/mol
Exact Mass538.23
IUPAC Nameethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1cccc(OCCCN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C33H34N2O3S/c1-2-37-33(36)25-34(23-26-12-4-3-5-13-26)24-27-14-10-15-28(22-27)38-21-11-20-35-29-16-6-8-18-31(29)39-32-19-9-7-17-30(32)35/h3-10,12-19,22H,2,11,20-21,23-25H2,1H3
InChIKeyKGEHQTDQZSYJMU-UHFFFAOYSA-N
XLogP7.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenothiazin-10-ylpropanamide
CID 55804446
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384
ethyl 2-[2-[3-(aminomethyl)phenoxy]ethyl-methylamino]acetate
CID 63380820
ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
CID 3821334
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl 2-[benzyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]acetate
CID 113330854
bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
CID 25111329
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate (CID 140519923) is ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)Cc1cccc(OCCCN2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate?
The InChIKey is KGEHQTDQZSYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3S/c1-2-37-33(36)25-34(23-26-12-4-3-5-13-26)24-27-14-10-15-28(22-27)38-21-11-20-35-29-16-6-8-18-31(29)39-32-19-9-7-17-30(32)35/h3-10,12-19,22H,2,11,20-21,23-25H2,1H3.
What are the key properties of ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate?
ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate has a molecular weight of 538.71 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate is sourced from PubChem (CID 140519923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).