3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide

C27H36N4O4 — CID 54162152

IUPAC3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOCCNC(=O)C=Cc1ccc(N=C(N)N)cc1)O2
InChIInChI=1S/C27H36N4O4/c1-17-18(2)25-22(19(3)24(17)33)11-12-27(4,35-25)13-15-34-16-14-30-23(32)10-7-20-5-8-21(9-6-20)31-26(28)29/h5-10,33H,11-16H2,1-4H3,(H,30,32)(H4,28,29,31)
InChIKeyOPEDLOHXOZLSIH-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.54
Rot. Bonds9

About 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide

3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide (PubChem CID 54162152) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide
PubChem CID54162152
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOCCNC(=O)C=Cc1ccc(N=C(N)N)cc1)O2
InChIInChI=1S/C27H36N4O4/c1-17-18(2)25-22(19(3)24(17)33)11-12-27(4,35-25)13-15-34-16-14-30-23(32)10-7-20-5-8-21(9-6-20)31-26(28)29/h5-10,33H,11-16H2,1-4H3,(H,30,32)(H4,28,29,31)
InChIKeyOPEDLOHXOZLSIH-UHFFFAOYSA-N
XLogP3.54
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate
CID 67798162
N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide
CID 139805211
N-[3-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]piperazin-1-yl]propyl]-3-phenylprop-2-enamide
CID 70385298
2-[4-(diaminomethylideneamino)phenyl]-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butanoic acid;hydrochloride
CID 67818092
4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethylsulfanyl]phenyl]benzamide;hydrochloride
CID 22417455
2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide
CID 22417322
2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl 2-sulfanylacetate
CID 88693962
2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine
CID 19781164
2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide
CID 67766700
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide
CID 139922652
(E)-N-[2-(2-aminoethoxy)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 82354263
2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid
CID 70488159

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide?
The IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide (CID 54162152) is 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide?
The canonical SMILES for 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOCCNC(=O)C=Cc1ccc(N=C(N)N)cc1)O2.
What is the InChIKey of 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide?
The InChIKey is OPEDLOHXOZLSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-17-18(2)25-22(19(3)24(17)33)11-12-27(4,35-25)13-15-34-16-14-30-23(32)10-7-20-5-8-21(9-6-20)31-26(28)29/h5-10,33H,11-16H2,1-4H3,(H,30,32)(H4,28,29,31).
What are the key properties of 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide?
3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide has a molecular weight of 480.61 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethylideneamino)phenyl]-N-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 54162152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).