[1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid

C20H24ClN3O4 — CID 118419861

IUPAC[1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCC(=O)Nc1cc(-c2ccc(OCC(CC(C)C)NC(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C20H24ClN3O4/c1-12(2)8-16(24-20(26)27)11-28-18-5-4-14(9-17(18)21)15-6-7-22-19(10-15)23-13(3)25/h4-7,9-10,12,16,24H,8,11H2,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyFACOHTIHQOFZAJ-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.42
Rot. Bonds8

About [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid

[1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid (PubChem CID 118419861) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid
PubChem CID118419861
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name[1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCC(=O)Nc1cc(-c2ccc(OCC(CC(C)C)NC(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C20H24ClN3O4/c1-12(2)8-16(24-20(26)27)11-28-18-5-4-14(9-17(18)21)15-6-7-22-19(10-15)23-13(3)25/h4-7,9-10,12,16,24H,8,11H2,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyFACOHTIHQOFZAJ-UHFFFAOYSA-N
XLogP4.42
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid (CID 118419861) is [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid is CC(=O)Nc1cc(-c2ccc(OCC(CC(C)C)NC(=O)O)c(Cl)c2)ccn1.
What is the InChIKey of [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The InChIKey is FACOHTIHQOFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-12(2)8-16(24-20(26)27)11-28-18-5-4-14(9-17(18)21)15-6-7-22-19(10-15)23-13(3)25/h4-7,9-10,12,16,24H,8,11H2,1-3H3,(H,26,27)(H,22,23,25).
What are the key properties of [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid?
[1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid has a molecular weight of 405.88 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-acetamido-4-pyridinyl)-2-chlorophenoxy]-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118419861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).