(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one

C22H27NO — CID 54367902

IUPAC(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
SMILESC=CCN(C(c1ccccc1)[C@H](C)C(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C22H27NO/c1-5-16-23(18(3)20-12-8-6-9-13-20)22(17(2)19(4)24)21-14-10-7-11-15-21/h5-15,17-18,22H,1,16H2,2-4H3/t17-,18-,22?/m1/s1
InChIKeyRZHNMBRMJIRLHF-XWATYHNTSA-N
MW321.46 g/mol
LogP5.20
Rot. Bonds8

About (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one

(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one (PubChem CID 54367902) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
PubChem CID54367902
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one
SMILESC=CCN(C(c1ccccc1)[C@H](C)C(C)=O)[C@H](C)c1ccccc1
InChIInChI=1S/C22H27NO/c1-5-16-23(18(3)20-12-8-6-9-13-20)22(17(2)19(4)24)21-14-10-7-11-15-21/h5-15,17-18,22H,1,16H2,2-4H3/t17-,18-,22?/m1/s1
InChIKeyRZHNMBRMJIRLHF-XWATYHNTSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70279738
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
CID 10991994
N-[(1S)-1-phenylethyl]-N-prop-2-enylaniline
CID 93477605
N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
2-[(3-amino-2-methyl-3-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 80552743
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
CID 11403533

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one?
The IUPAC name of (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one (CID 54367902) is (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one?
The canonical SMILES for (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one is C=CCN(C(c1ccccc1)[C@H](C)C(C)=O)[C@H](C)c1ccccc1.
What is the InChIKey of (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one?
The InChIKey is RZHNMBRMJIRLHF-XWATYHNTSA-N. The full InChI is InChI=1S/C22H27NO/c1-5-16-23(18(3)20-12-8-6-9-13-20)22(17(2)19(4)24)21-14-10-7-11-15-21/h5-15,17-18,22H,1,16H2,2-4H3/t17-,18-,22?/m1/s1.
What are the key properties of (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one?
(3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one has a molecular weight of 321.46 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-phenyl-4-[[(1R)-1-phenylethyl]-prop-2-enylamino]butan-2-one is sourced from PubChem (CID 54367902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).