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

C23H30N2O4 — CID 19024010

IUPAC2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCc1cc(C)nc(NCC2(C)CCc3c(C)c(OCC(=O)O)c(C)c(C)c3O2)c1
InChIInChI=1S/C23H30N2O4/c1-13-9-14(2)25-19(10-13)24-12-23(6)8-7-18-17(5)21(28-11-20(26)27)15(3)16(4)22(18)29-23/h9-10H,7-8,11-12H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyZHVPBJIHSKMHFT-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.28
Rot. Bonds6

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

2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid (PubChem CID 19024010) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
PubChem CID19024010
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCc1cc(C)nc(NCC2(C)CCc3c(C)c(OCC(=O)O)c(C)c(C)c3O2)c1
InChIInChI=1S/C23H30N2O4/c1-13-9-14(2)25-19(10-13)24-12-23(6)8-7-18-17(5)21(28-11-20(26)27)15(3)16(4)22(18)29-23/h9-10H,7-8,11-12H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyZHVPBJIHSKMHFT-UHFFFAOYSA-N
XLogP4.28
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid (CID 19024010) is 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid is Cc1cc(C)nc(NCC2(C)CCc3c(C)c(OCC(=O)O)c(C)c(C)c3O2)c1.
What is the InChIKey of 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The InChIKey is ZHVPBJIHSKMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-13-9-14(2)25-19(10-13)24-12-23(6)8-7-18-17(5)21(28-11-20(26)27)15(3)16(4)22(18)29-23/h9-10H,7-8,11-12H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid has a molecular weight of 398.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 19024010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).