4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide

C21H24N2O3 — CID 149301730

IUPAC4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide
SMILESCC(=O)C(=C(N)c1ccccc1)c1ccc(C(=O)N[C@H](C)CCO)cc1
InChIInChI=1S/C21H24N2O3/c1-14(12-13-24)23-21(26)18-10-8-16(9-11-18)19(15(2)25)20(22)17-6-4-3-5-7-17/h3-11,14,24H,12-13,22H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyCLAMFRLRHZILBV-CQSZACIVSA-N
MW352.43 g/mol
LogP2.60
Rot. Bonds7

About 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide

4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide (PubChem CID 149301730) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide
PubChem CID149301730
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide
SMILESCC(=O)C(=C(N)c1ccccc1)c1ccc(C(=O)N[C@H](C)CCO)cc1
InChIInChI=1S/C21H24N2O3/c1-14(12-13-24)23-21(26)18-10-8-16(9-11-18)19(15(2)25)20(22)17-6-4-3-5-7-17/h3-11,14,24H,12-13,22H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyCLAMFRLRHZILBV-CQSZACIVSA-N
XLogP2.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide?
The IUPAC name of 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide (CID 149301730) is 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide?
The canonical SMILES for 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide is CC(=O)C(=C(N)c1ccccc1)c1ccc(C(=O)N[C@H](C)CCO)cc1.
What is the InChIKey of 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide?
The InChIKey is CLAMFRLRHZILBV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14(12-13-24)23-21(26)18-10-8-16(9-11-18)19(15(2)25)20(22)17-6-4-3-5-7-17/h3-11,14,24H,12-13,22H2,1-2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide?
4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide has a molecular weight of 352.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-N-[(2R)-4-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 149301730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).