2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate

C40H58N6O10 — CID 102350317

IUPAC2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate
SMILESCCCNC(=O)OCCN(CCOC(=O)NCCC)c1ccc(C2=C(O)C(c3ccc(N(CCOC(=O)NCCC)CCOC(=O)NCCC)cc3)=C2O)cc1
InChIInChI=1S/C40H58N6O10/c1-5-17-41-37(49)53-25-21-45(22-26-54-38(50)42-18-6-2)31-13-9-29(10-14-31)33-35(47)34(36(33)48)30-11-15-32(16-12-30)46(23-27-55-39(51)43-19-7-3)24-28-56-40(52)44-20-8-4/h9-16,47-48H,5-8,17-28H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)
InChIKeyOATUOIFBPDMUDT-UHFFFAOYSA-N
MW782.94 g/mol
LogP6.10
Rot. Bonds24

About 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate

2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate (PubChem CID 102350317) has the molecular formula C40H58N6O10 and a molecular weight of 782.94 g/mol. Its IUPAC name is 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate.

Molecular Properties

Compound Name2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate
PubChem CID102350317
Molecular FormulaC40H58N6O10
Molecular Weight782.94 g/mol
Exact Mass782.42
IUPAC Name2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate
SMILESCCCNC(=O)OCCN(CCOC(=O)NCCC)c1ccc(C2=C(O)C(c3ccc(N(CCOC(=O)NCCC)CCOC(=O)NCCC)cc3)=C2O)cc1
InChIInChI=1S/C40H58N6O10/c1-5-17-41-37(49)53-25-21-45(22-26-54-38(50)42-18-6-2)31-13-9-29(10-14-31)33-35(47)34(36(33)48)30-11-15-32(16-12-30)46(23-27-55-39(51)43-19-7-3)24-28-56-40(52)44-20-8-4/h9-16,47-48H,5-8,17-28H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)
InChIKeyOATUOIFBPDMUDT-UHFFFAOYSA-N
XLogP6.10
TPSA200.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 56.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol
CID 102029569
2-[N-(2-carbamoyloxyethyl)-4-methylanilino]ethyl carbamate
CID 29550
2-hydroxyethyl N-propylcarbamate
CID 15560805
2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethyl N-[3-[dimethoxy(methyl)silyl]propyl]carbamate
CID 87199285
2-[methyl(2-methylpropyl)amino]ethyl N-propylcarbamate
CID 156523887
2-(4-amino-N-propylanilino)-N-propylacetamide
CID 55174400
ethyl N-propylcarbamate
CID 12199
octadecyl N-propylcarbamate
CID 175015942
3-(propylamino)propyl N-propylcarbamate
CID 166733433
3,3-dimethylbutyl N-propylcarbamate
CID 153156945
2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 100959682
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate?
The IUPAC name of 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate (CID 102350317) is 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate.
What is the SMILES notation for 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate?
The canonical SMILES for 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate is CCCNC(=O)OCCN(CCOC(=O)NCCC)c1ccc(C2=C(O)C(c3ccc(N(CCOC(=O)NCCC)CCOC(=O)NCCC)cc3)=C2O)cc1.
What is the InChIKey of 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate?
The InChIKey is OATUOIFBPDMUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O10/c1-5-17-41-37(49)53-25-21-45(22-26-54-38(50)42-18-6-2)31-13-9-29(10-14-31)33-35(47)34(36(33)48)30-11-15-32(16-12-30)46(23-27-55-39(51)43-19-7-3)24-28-56-40(52)44-20-8-4/h9-16,47-48H,5-8,17-28H2,1-4H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52).
What are the key properties of 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate?
2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate has a molecular weight of 782.94 g/mol, XLogP of 6.10, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate is sourced from PubChem (CID 102350317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).