N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride

C20H31ClN4O4 — CID 72948563

IUPACN-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
SMILESC/C(N)=N\CC(=O)NCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.Cl
InChIInChI=1S/C20H30N4O4.ClH/c1-11-12(2)18-15(13(3)17(11)26)6-7-20(5,28-18)19(27)23-9-8-22-16(25)10-24-14(4)21;/h26H,6-10H2,1-5H3,(H2,21,24)(H,22,25)(H,23,27);1H
InChIKeyWZJKWVZVSDEVJY-UHFFFAOYSA-N
MW426.95 g/mol
LogP1.43
Rot. Bonds6

About N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride

N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride (PubChem CID 72948563) has the molecular formula C20H31ClN4O4 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
PubChem CID72948563
Molecular FormulaC20H31ClN4O4
Molecular Weight426.95 g/mol
Exact Mass426.20
IUPAC NameN-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
SMILESC/C(N)=N\CC(=O)NCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.Cl
InChIInChI=1S/C20H30N4O4.ClH/c1-11-12(2)18-15(13(3)17(11)26)6-7-20(5,28-18)19(27)23-9-8-22-16(25)10-24-14(4)21;/h26H,6-10H2,1-5H3,(H2,21,24)(H,22,25)(H,23,27);1H
InChIKeyWZJKWVZVSDEVJY-UHFFFAOYSA-N
XLogP1.43
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 51.43
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'}

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Related Compounds

N-(2-aminoethyl)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
CID 72948200
(2S)-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 67262914
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)propan-1-one
CID 145405922
1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
6-hydroxy-2,5,7,8-tetramethyl-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydrochromene-2-carboxamide
CID 91782940
(2R)-6-hydroxy-2,5,7,8-tetramethyl-N-[2-(2H-tetrazol-5-yl)ethyl]-3,4-dihydrochromene-2-carboxamide
CID 124752463
(2R)-6-hydroxy-2,5,7,8-tetramethyl-N-(2-pyrazol-1-ylethyl)-3,4-dihydrochromene-2-carboxamide
CID 99973607
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 91837007
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
6-hydroxy-2,5,7,8-tetramethyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydrochromene-2-carboxamide
CID 67262981
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 10435297
(2R)-6-hydroxy-2,5,7,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydrochromene-2-carboxamide
CID 124750425

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride (CID 72948563) is N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride is C/C(N)=N\CC(=O)NCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.Cl.
What is the InChIKey of N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride?
The InChIKey is WZJKWVZVSDEVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.ClH/c1-11-12(2)18-15(13(3)17(11)26)6-7-20(5,28-18)19(27)23-9-8-22-16(25)10-24-14(4)21;/h26H,6-10H2,1-5H3,(H2,21,24)(H,22,25)(H,23,27);1H.
What are the key properties of N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride?
N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 72948563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).