(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide

C15H20N2O3 — CID 106101730

IUPAC(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
SMILESCC1OCCC1(O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-11-15(19,8-9-20-11)10-17-14(18)7-4-12-2-5-13(16)6-3-12/h2-7,11,19H,8-10,16H2,1H3,(H,17,18)/b7-4+
InChIKeyDSOWPWOGJOQECS-QPJJXVBHSA-N
MW276.34 g/mol
LogP0.94
Rot. Bonds4

About (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide (PubChem CID 106101730) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
PubChem CID106101730
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
SMILESCC1OCCC1(O)CNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-11-15(19,8-9-20-11)10-17-14(18)7-4-12-2-5-13(16)6-3-12/h2-7,11,19H,8-10,16H2,1H3,(H,17,18)/b7-4+
InChIKeyDSOWPWOGJOQECS-QPJJXVBHSA-N
XLogP0.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 106099096
(E)-3-(5-bromo-2-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 107301687
(E)-3-(2-chloro-6-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide
CID 107301757
(E)-3-(4-aminophenyl)-N-[(1-methylcyclobutyl)methyl]prop-2-enamide
CID 114107791
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 106099116
(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344107
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzamide
CID 107302098
2-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]butanamide
CID 106101609
4-tert-butyl-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107301763
(E)-3-(4-aminophenyl)-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 115342870
3-amino-2,6-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 106099123
2-(4-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107301998

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide (CID 106101730) is (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide is CC1OCCC1(O)CNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
The InChIKey is DSOWPWOGJOQECS-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-15(19,8-9-20-11)10-17-14(18)7-4-12-2-5-13(16)6-3-12/h2-7,11,19H,8-10,16H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide has a molecular weight of 276.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 106101730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).