[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid

C18H22N4O4 — CID 70979381

IUPAC[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
SMILESCCOc1ccc(N)c(N(C(=O)C(CC)NC(=O)O)c2ccccc2)n1
InChIInChI=1S/C18H22N4O4/c1-3-14(20-18(24)25)17(23)22(12-8-6-5-7-9-12)16-13(19)10-11-15(21-16)26-4-2/h5-11,14,20H,3-4,19H2,1-2H3,(H,24,25)
InChIKeyMDOVTKVUYYLALG-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.77
Rot. Bonds7

About [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid

[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid (PubChem CID 70979381) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
PubChem CID70979381
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
SMILESCCOc1ccc(N)c(N(C(=O)C(CC)NC(=O)O)c2ccccc2)n1
InChIInChI=1S/C18H22N4O4/c1-3-14(20-18(24)25)17(23)22(12-8-6-5-7-9-12)16-13(19)10-11-15(21-16)26-4-2/h5-11,14,20H,3-4,19H2,1-2H3,(H,24,25)
InChIKeyMDOVTKVUYYLALG-UHFFFAOYSA-N
XLogP2.77
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid (CID 70979381) is [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid is CCOc1ccc(N)c(N(C(=O)C(CC)NC(=O)O)c2ccccc2)n1.
What is the InChIKey of [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MDOVTKVUYYLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-3-14(20-18(24)25)17(23)22(12-8-6-5-7-9-12)16-13(19)10-11-15(21-16)26-4-2/h5-11,14,20H,3-4,19H2,1-2H3,(H,24,25).
What are the key properties of [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
[1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid has a molecular weight of 358.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-(3-amino-6-ethoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 70979381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).