4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid

C16H20N2O3 — CID 163561195

IUPAC4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
SMILES[H]/N=C(\C(C)=CC(=O)O)c1ccccc1NC1CCCCO1
InChIInChI=1S/C16H20N2O3/c1-11(10-15(19)20)16(17)12-6-2-3-7-13(12)18-14-8-4-5-9-21-14/h2-3,6-7,10,14,17-18H,4-5,8-9H2,1H3,(H,19,20)/b11-10?,17-16+
InChIKeyFRIUCLULAOQTBC-VKSPINHISA-N
MW288.35 g/mol
LogP3.02
Rot. Bonds5

About 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid

4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid (PubChem CID 163561195) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
PubChem CID163561195
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
SMILES[H]/N=C(\C(C)=CC(=O)O)c1ccccc1NC1CCCCO1
InChIInChI=1S/C16H20N2O3/c1-11(10-15(19)20)16(17)12-6-2-3-7-13(12)18-14-8-4-5-9-21-14/h2-3,6-7,10,14,17-18H,4-5,8-9H2,1H3,(H,19,20)/b11-10?,17-16+
InChIKeyFRIUCLULAOQTBC-VKSPINHISA-N
XLogP3.02
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-cyclopropyl-5-[3-ethanimidoyl-4-(oxan-2-ylamino)phenyl]-4-methyl-1-phenylhexan-2-one
CID 134567197
N-(oxan-2-yl)benzamide
CID 3717262
N-(2-chlorophenyl)oxan-2-amine
CID 130014213
5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 155792021
2-[5-iodo-2-(oxan-2-ylamino)phenyl]prop-2-enal
CID 118422611
2-imino-2-[2-(propan-2-ylamino)phenyl]acetic acid
CID 145020481
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
CID 167156062
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]oxane-2-carboxamide
CID 76937440
N-methyl-2-(methylamino)-N-(oxan-2-ylmethyl)benzamide
CID 61436480
N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
CID 139365930

Frequently Asked Questions

What is the IUPAC name of 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid?
The IUPAC name of 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid (CID 163561195) is 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid.
What is the SMILES notation for 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid?
The canonical SMILES for 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid is [H]/N=C(\C(C)=CC(=O)O)c1ccccc1NC1CCCCO1.
What is the InChIKey of 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid?
The InChIKey is FRIUCLULAOQTBC-VKSPINHISA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(10-15(19)20)16(17)12-6-2-3-7-13(12)18-14-8-4-5-9-21-14/h2-3,6-7,10,14,17-18H,4-5,8-9H2,1H3,(H,19,20)/b11-10?,17-16+.
What are the key properties of 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid?
4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid is sourced from PubChem (CID 163561195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).