(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one

C19H21NO — CID 897823

IUPAC(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C19H21NO/c1-14-9-11-18(12-10-14)19(21)13-15(2)20-16(3)17-7-5-4-6-8-17/h4-13,16,20H,1-3H3/b15-13+/t16-/m1/s1
InChIKeyWLCBIPGLDVUHSP-QJPKHSJYSA-N
MW279.38 g/mol
LogP4.43
Rot. Bonds5

About (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one

(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one (PubChem CID 897823) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
PubChem CID897823
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C19H21NO/c1-14-9-11-18(12-10-14)19(21)13-15(2)20-16(3)17-7-5-4-6-8-17/h4-13,16,20H,1-3H3/b15-13+/t16-/m1/s1
InChIKeyWLCBIPGLDVUHSP-QJPKHSJYSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
2-(4-methylphenyl)-2-oxo-N-(1-phenylethyl)acetamide
CID 47121155
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
(2R)-2-amino-N-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 81357033

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one (CID 897823) is (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)cc1)N[C@H](C)c1ccccc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one?
The InChIKey is WLCBIPGLDVUHSP-QJPKHSJYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14-9-11-18(12-10-14)19(21)13-15(2)20-16(3)17-7-5-4-6-8-17/h4-13,16,20H,1-3H3/b15-13+/t16-/m1/s1.
What are the key properties of (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one has a molecular weight of 279.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one is sourced from PubChem (CID 897823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).