4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid

C22H34N2O3 — CID 138678702

IUPAC4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
SMILESCc1cc(N)c(OC(C)C)cc1C1=CC(C)N(C(=O)O)C(C)(C(C)(C)C)C1
InChIInChI=1S/C22H34N2O3/c1-13(2)27-19-11-17(14(3)9-18(19)23)16-10-15(4)24(20(25)26)22(8,12-16)21(5,6)7/h9-11,13,15H,12,23H2,1-8H3,(H,25,26)
InChIKeyJAZXBAUYJGZMQX-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.32
Rot. Bonds3

About 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid

4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid (PubChem CID 138678702) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
PubChem CID138678702
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid
SMILESCc1cc(N)c(OC(C)C)cc1C1=CC(C)N(C(=O)O)C(C)(C(C)(C)C)C1
InChIInChI=1S/C22H34N2O3/c1-13(2)27-19-11-17(14(3)9-18(19)23)16-10-15(4)24(20(25)26)22(8,12-16)21(5,6)7/h9-11,13,15H,12,23H2,1-8H3,(H,25,26)
InChIKeyJAZXBAUYJGZMQX-UHFFFAOYSA-N
XLogP5.32
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
The IUPAC name of 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid (CID 138678702) is 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
The canonical SMILES for 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid is Cc1cc(N)c(OC(C)C)cc1C1=CC(C)N(C(=O)O)C(C)(C(C)(C)C)C1.
What is the InChIKey of 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
The InChIKey is JAZXBAUYJGZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-13(2)27-19-11-17(14(3)9-18(19)23)16-10-15(4)24(20(25)26)22(8,12-16)21(5,6)7/h9-11,13,15H,12,23H2,1-8H3,(H,25,26).
What are the key properties of 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid?
4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid has a molecular weight of 374.53 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-6-tert-butyl-2,6-dimethyl-2,5-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 138678702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).