2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate

C27H29N3O4 — CID 67798162

IUPAC2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate
SMILESCc1c2c(c3ccccc3c1O)OC(C)(CCOC(=O)C=Cc1ccc(N=C(N)N)cc1)CC2
InChIInChI=1S/C27H29N3O4/c1-17-20-13-14-27(2,34-25(20)22-6-4-3-5-21(22)24(17)32)15-16-33-23(31)12-9-18-7-10-19(11-8-18)30-26(28)29/h3-12,32H,13-16H2,1-2H3,(H4,28,29,30)
InChIKeyBLLAUSZWOUMHTL-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.49
Rot. Bonds6

About 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate

2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate (PubChem CID 67798162) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate
PubChem CID67798162
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate
SMILESCc1c2c(c3ccccc3c1O)OC(C)(CCOC(=O)C=Cc1ccc(N=C(N)N)cc1)CC2
InChIInChI=1S/C27H29N3O4/c1-17-20-13-14-27(2,34-25(20)22-6-4-3-5-21(22)24(17)32)15-16-33-23(31)12-9-18-7-10-19(11-8-18)30-26(28)29/h3-12,32H,13-16H2,1-2H3,(H4,28,29,30)
InChIKeyBLLAUSZWOUMHTL-UHFFFAOYSA-N
XLogP4.49
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride
CID 19781149
2-[4-(diaminomethylideneamino)phenoxy]-N-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]acetamide
CID 67766700
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
ethyl 5-(diaminomethylideneamino)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]benzoate
CID 19781155
2-[4-[1-[1-[4-(diaminomethylideneamino)phenyl]-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethoxy]-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]ethyl]phenyl]guanidine
CID 67800215
2-(4,8-dimethylundecyl)-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-6-ol
CID 171761795
3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride
CID 22417434
3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride
CID 67815946
2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
CID 22417371
1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride
CID 22417445
3-(diaminomethylideneamino)-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]benzamide;hydrochloride
CID 22417442
2-[[amino-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]anilino]methylidene]amino]-2-phenoxyacetamide;hydrochloride
CID 67766561

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate?
The IUPAC name of 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate (CID 67798162) is 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate.
What is the SMILES notation for 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate?
The canonical SMILES for 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate is Cc1c2c(c3ccccc3c1O)OC(C)(CCOC(=O)C=Cc1ccc(N=C(N)N)cc1)CC2.
What is the InChIKey of 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate?
The InChIKey is BLLAUSZWOUMHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-20-13-14-27(2,34-25(20)22-6-4-3-5-21(22)24(17)32)15-16-33-23(31)12-9-18-7-10-19(11-8-18)30-26(28)29/h3-12,32H,13-16H2,1-2H3,(H4,28,29,30).
What are the key properties of 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate?
2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate has a molecular weight of 459.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate is sourced from PubChem (CID 67798162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).