[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C21H32N2O4 — CID 10872513

IUPAC[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)NCC(C)N(C)C)O2
InChIInChI=1S/C21H32N2O4/c1-12(23(7)8)11-22-20(25)21(6)10-9-17-15(4)18(26-16(5)24)13(2)14(3)19(17)27-21/h12H,9-11H2,1-8H3,(H,22,25)
InChIKeyLZWCMFFLPRMIBN-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.69
Rot. Bonds5

About [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 10872513) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID10872513
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)NCC(C)N(C)C)O2
InChIInChI=1S/C21H32N2O4/c1-12(23(7)8)11-22-20(25)21(6)10-9-17-15(4)18(26-16(5)24)13(2)14(3)19(17)27-21/h12H,9-11H2,1-8H3,(H,22,25)
InChIKeyLZWCMFFLPRMIBN-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139643249
[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19023992
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
(2S)-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 67262914
[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 101470366
[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate
CID 22074193
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
N-(2-aminoethyl)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
CID 72948200
[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 118087548
[2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024033

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 10872513) is [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)NCC(C)N(C)C)O2.
What is the InChIKey of [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is LZWCMFFLPRMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-12(23(7)8)11-22-20(25)21(6)10-9-17-15(4)18(26-16(5)24)13(2)14(3)19(17)27-21/h12H,9-11H2,1-8H3,(H,22,25).
What are the key properties of [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 376.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 10872513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).