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

C17H20N4O4 — CID 70922830

IUPAC[1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)N(c1ccccc1)c1nc(OC)ccc1N
InChIInChI=1S/C17H20N4O4/c1-3-13(19-17(23)24)16(22)21(11-7-5-4-6-8-11)15-12(18)9-10-14(20-15)25-2/h4-10,13,19H,3,18H2,1-2H3,(H,23,24)
InChIKeyLPRNTASZRSAETD-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.38
Rot. Bonds6

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

[1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid (PubChem CID 70922830) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
PubChem CID70922830
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name[1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)N(c1ccccc1)c1nc(OC)ccc1N
InChIInChI=1S/C17H20N4O4/c1-3-13(19-17(23)24)16(22)21(11-7-5-4-6-8-11)15-12(18)9-10-14(20-15)25-2/h4-10,13,19H,3,18H2,1-2H3,(H,23,24)
InChIKeyLPRNTASZRSAETD-UHFFFAOYSA-N
XLogP2.38
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.38
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-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid (CID 70922830) is [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid is CCC(NC(=O)O)C(=O)N(c1ccccc1)c1nc(OC)ccc1N.
What is the InChIKey of [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
The InChIKey is LPRNTASZRSAETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-13(19-17(23)24)16(22)21(11-7-5-4-6-8-11)15-12(18)9-10-14(20-15)25-2/h4-10,13,19H,3,18H2,1-2H3,(H,23,24).
What are the key properties of [1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid?
[1-(N-(3-amino-6-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid has a molecular weight of 344.37 g/mol, XLogP of 2.38, 6 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-methoxy-2-pyridinyl)anilino)-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 70922830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).