ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate

C36H51N5O7 — CID 11388260

IUPACethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)NCCCCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C36H51N5O7/c1-4-46-33(43)25-40(22-23-41(26-34(44)47-5-2)27-35(45)48-6-3)24-32(42)37-20-14-8-7-9-15-21-38-36-28-16-10-12-18-30(28)39-31-19-13-11-17-29(31)36/h10-13,16-19H,4-9,14-15,20-27H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyZZJNSDIBDNVFCE-UHFFFAOYSA-N
MW665.83 g/mol
LogP4.16
Rot. Bonds23

About ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate

ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate (PubChem CID 11388260) has the molecular formula C36H51N5O7 and a molecular weight of 665.83 g/mol. Its IUPAC name is ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
PubChem CID11388260
Molecular FormulaC36H51N5O7
Molecular Weight665.83 g/mol
Exact Mass665.38
IUPAC Nameethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)NCCCCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C36H51N5O7/c1-4-46-33(43)25-40(22-23-41(26-34(44)47-5-2)27-35(45)48-6-3)24-32(42)37-20-14-8-7-9-15-21-38-36-28-16-10-12-18-30(28)39-31-19-13-11-17-29(31)36/h10-13,16-19H,4-9,14-15,20-27H2,1-3H3,(H,37,42)(H,38,39)
InChIKeyZZJNSDIBDNVFCE-UHFFFAOYSA-N
XLogP4.16
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 11376986
2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10207760
ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate
CID 11456552
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide
CID 53437318
2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid
CID 11157943
ethyl 2-[2-[dimethyl(phenyl)silyl]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 171623839
tert-butyl N-[4-(acridin-9-ylamino)butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10963962
ethyl 2-[[2-oxo-2-(propylamino)ethyl]-propylamino]acetate
CID 60965392
N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
CID 45261740
N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
CID 162643745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate (CID 11388260) is ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate is CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)NCCCCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
The InChIKey is ZZJNSDIBDNVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O7/c1-4-46-33(43)25-40(22-23-41(26-34(44)47-5-2)27-35(45)48-6-3)24-32(42)37-20-14-8-7-9-15-21-38-36-28-16-10-12-18-30(28)39-31-19-13-11-17-29(31)36/h10-13,16-19H,4-9,14-15,20-27H2,1-3H3,(H,37,42)(H,38,39).
What are the key properties of ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate?
ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate has a molecular weight of 665.83 g/mol, XLogP of 4.16, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 11388260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).