ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H43N3O4 — CID 143804673

IUPACethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC.CC.[H]/N=C(\C)c1c(NCc2ccc(OC)cc2)nc(C)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C23H31N3O4.2C2H6/c1-13-18(14(2)24)21(25-12-16-8-10-17(29-7)11-9-16)26-15(3)19(13)20(22(27)28)30-23(4,5)6;2*1-2/h8-11,20,24H,12H2,1-7H3,(H,25,26)(H,27,28);2*1-2H3/b24-14+;;
InChIKeyONBOBQPXKMSSOP-IXADMPAPSA-N
MW473.66 g/mol
LogP6.70
Rot. Bonds8

About ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 143804673) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Nameethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID143804673
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nameethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC.CC.[H]/N=C(\C)c1c(NCc2ccc(OC)cc2)nc(C)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C23H31N3O4.2C2H6/c1-13-18(14(2)24)21(25-12-16-8-10-17(29-7)11-9-16)26-15(3)19(13)20(22(27)28)30-23(4,5)6;2*1-2/h8-11,20,24H,12H2,1-7H3,(H,25,26)(H,27,28);2*1-2H3/b24-14+;;
InChIKeyONBOBQPXKMSSOP-IXADMPAPSA-N
XLogP6.70
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2-methylpyridine-3-carboxylate
CID 143804667
3-ethanimidoyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid
CID 144940290
methyl 3-ethanimidoyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylate
CID 144940153
ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate
CID 146239225
N-[3-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-4-methylphenyl]-3,5-dimethoxybenzamide
CID 144792650
3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553225
2-[2,4-dichloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]acetic acid
CID 88922199
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 143804673) is ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC.CC.[H]/N=C(\C)c1c(NCc2ccc(OC)cc2)nc(C)c(C(OC(C)(C)C)C(=O)O)c1C.
What is the InChIKey of ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ONBOBQPXKMSSOP-IXADMPAPSA-N. The full InChI is InChI=1S/C23H31N3O4.2C2H6/c1-13-18(14(2)24)21(25-12-16-8-10-17(29-7)11-9-16)26-15(3)19(13)20(22(27)28)30-23(4,5)6;2*1-2/h8-11,20,24H,12H2,1-7H3,(H,25,26)(H,27,28);2*1-2H3/b24-14+;;.
What are the key properties of ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 473.66 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 143804673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).