[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C19H27N3O4 — CID 139643249

IUPAC[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILES[H]/N=C(/NC(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)N(C)C
InChIInChI=1S/C19H27N3O4/c1-10-11(2)16-14(12(3)15(10)25-13(4)23)8-9-19(5,26-16)17(24)21-18(20)22(6)7/h8-9H2,1-7H3,(H2,20,21,24)
InChIKeyMLASCZHIKLZKPZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.23
Rot. Bonds2

About [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139643249) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID139643249
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILES[H]/N=C(/NC(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)N(C)C
InChIInChI=1S/C19H27N3O4/c1-10-11(2)16-14(12(3)15(10)25-13(4)23)8-9-19(5,26-16)17(24)21-18(20)22(6)7/h8-9H2,1-7H3,(H2,20,21,24)
InChIKeyMLASCZHIKLZKPZ-UHFFFAOYSA-N
XLogP2.23
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 10872513
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate
CID 22074193
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 101470366
[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19023992
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123364993
[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
(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 163672835
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472

Frequently Asked Questions

What is the IUPAC name of [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 139643249) is [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is [H]/N=C(/NC(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)N(C)C.
What is the InChIKey of [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is MLASCZHIKLZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-10-11(2)16-14(12(3)15(10)25-13(4)23)8-9-19(5,26-16)17(24)21-18(20)22(6)7/h8-9H2,1-7H3,(H2,20,21,24).
What are the key properties of [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 361.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(N,N-dimethylcarbamimidoyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139643249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).