[2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid

C18H21N3O2 — CID 66880867

IUPAC[2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccnc(C=Cc2cccc(N)c2)c1
InChIInChI=1S/C18H21N3O2/c1-18(2,3)21(17(22)23)16-9-10-20-15(12-16)8-7-13-5-4-6-14(19)11-13/h4-12H,19H2,1-3H3,(H,22,23)
InChIKeyLNSHCYXYKMGUTD-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.12
Rot. Bonds3

About [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid

[2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid (PubChem CID 66880867) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid
PubChem CID66880867
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name[2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccnc(C=Cc2cccc(N)c2)c1
InChIInChI=1S/C18H21N3O2/c1-18(2,3)21(17(22)23)16-9-10-20-15(12-16)8-7-13-5-4-6-14(19)11-13/h4-12H,19H2,1-3H3,(H,22,23)
InChIKeyLNSHCYXYKMGUTD-UHFFFAOYSA-N
XLogP4.12
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.12
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 [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid?
The IUPAC name of [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid (CID 66880867) is [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1ccnc(C=Cc2cccc(N)c2)c1.
What is the InChIKey of [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid?
The InChIKey is LNSHCYXYKMGUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-18(2,3)21(17(22)23)16-9-10-20-15(12-16)8-7-13-5-4-6-14(19)11-13/h4-12H,19H2,1-3H3,(H,22,23).
What are the key properties of [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid?
[2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid has a molecular weight of 311.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-aminophenyl)ethenyl]-4-pyridinyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66880867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).