[2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C27H36N2O3 — CID 19023970

IUPAC[2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CN(CC1CC1)c1cc(C)cc(C)n1)O2
InChIInChI=1S/C27H36N2O3/c1-16-12-17(2)28-24(13-16)29(14-22-8-9-22)15-27(7)11-10-23-20(5)25(31-21(6)30)18(3)19(4)26(23)32-27/h12-13,22H,8-11,14-15H2,1-7H3
InChIKeyYHJPGMFCJMUQLK-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.55
Rot. Bonds6

About [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19023970) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19023970
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CN(CC1CC1)c1cc(C)cc(C)n1)O2
InChIInChI=1S/C27H36N2O3/c1-16-12-17(2)28-24(13-16)29(14-22-8-9-22)15-27(7)11-10-23-20(5)25(31-21(6)30)18(3)19(4)26(23)32-27/h12-13,22H,8-11,14-15H2,1-7H3
InChIKeyYHJPGMFCJMUQLK-UHFFFAOYSA-N
XLogP5.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19023970) is [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CN(CC1CC1)c1cc(C)cc(C)n1)O2.
What is the InChIKey of [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is YHJPGMFCJMUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-16-12-17(2)28-24(13-16)29(14-22-8-9-22)15-27(7)11-10-23-20(5)25(31-21(6)30)18(3)19(4)26(23)32-27/h12-13,22H,8-11,14-15H2,1-7H3.
What are the key properties of [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 436.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropylmethyl-(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19023970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).