[4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid

C18H21N3O3 — CID 121363350

IUPAC[4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1cc(-c2ccc(N(C(=O)O)C(C)(C)C)cc2)ccn1
InChIInChI=1S/C18H21N3O3/c1-12(22)20-16-11-14(9-10-19-16)13-5-7-15(8-6-13)21(17(23)24)18(2,3)4/h5-11H,1-4H3,(H,23,24)(H,19,20,22)
InChIKeyZMYZOPFZFCUKKM-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.99
Rot. Bonds3

About [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid

[4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid (PubChem CID 121363350) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid
PubChem CID121363350
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1cc(-c2ccc(N(C(=O)O)C(C)(C)C)cc2)ccn1
InChIInChI=1S/C18H21N3O3/c1-12(22)20-16-11-14(9-10-19-16)13-5-7-15(8-6-13)21(17(23)24)18(2,3)4/h5-11H,1-4H3,(H,23,24)(H,19,20,22)
InChIKeyZMYZOPFZFCUKKM-UHFFFAOYSA-N
XLogP3.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid?
The IUPAC name of [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid (CID 121363350) is [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid is CC(=O)Nc1cc(-c2ccc(N(C(=O)O)C(C)(C)C)cc2)ccn1.
What is the InChIKey of [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid?
The InChIKey is ZMYZOPFZFCUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(22)20-16-11-14(9-10-19-16)13-5-7-15(8-6-13)21(17(23)24)18(2,3)4/h5-11H,1-4H3,(H,23,24)(H,19,20,22).
What are the key properties of [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid?
[4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid has a molecular weight of 327.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetamido-4-pyridinyl)phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 121363350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).