3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride

C23H31ClN4O3 — CID 67815946

IUPAC3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCNC(=O)c1cccc(N=C(N)N)c1)O2.Cl
InChIInChI=1S/C23H30N4O3.ClH/c1-13-14(2)20-18(15(3)19(13)28)8-9-23(4,30-20)10-11-26-21(29)16-6-5-7-17(12-16)27-22(24)25;/h5-7,12,28H,8-11H2,1-4H3,(H,26,29)(H4,24,25,27);1H
InChIKeyOHUOVWPJQZXDCM-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.55
Rot. Bonds5

About 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride

3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride (PubChem CID 67815946) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride
PubChem CID67815946
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCNC(=O)c1cccc(N=C(N)N)c1)O2.Cl
InChIInChI=1S/C23H30N4O3.ClH/c1-13-14(2)20-18(15(3)19(13)28)8-9-23(4,30-20)10-11-26-21(29)16-6-5-7-17(12-16)27-22(24)25;/h5-7,12,28H,8-11H2,1-4H3,(H,26,29)(H4,24,25,27);1H
InChIKeyOHUOVWPJQZXDCM-UHFFFAOYSA-N
XLogP3.55
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride?
The IUPAC name of 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride (CID 67815946) is 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCNC(=O)c1cccc(N=C(N)N)c1)O2.Cl.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride?
The InChIKey is OHUOVWPJQZXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.ClH/c1-13-14(2)20-18(15(3)19(13)28)8-9-23(4,30-20)10-11-26-21(29)16-6-5-7-17(12-16)27-22(24)25;/h5-7,12,28H,8-11H2,1-4H3,(H,26,29)(H4,24,25,27);1H.
What are the key properties of 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride?
3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 67815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).