2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one

C23H33NO — CID 71273050

IUPAC2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one
SMILESCCCC(CCC)(Cc1ccccc1)C(=O)C(N)C[C@H]1C=CC=CC1
InChIInChI=1S/C23H33NO/c1-3-15-23(16-4-2,18-20-13-9-6-10-14-20)22(25)21(24)17-19-11-7-5-8-12-19/h5-11,13-14,19,21H,3-4,12,15-18,24H2,1-2H3/t19-,21?/m0/s1
InChIKeyPPJOEQJOAAWWBS-ZQRQZVKFSA-N
MW339.52 g/mol
LogP5.23
Rot. Bonds10

About 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one

2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one (PubChem CID 71273050) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one.

Molecular Properties

Compound Name2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one
PubChem CID71273050
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one
SMILESCCCC(CCC)(Cc1ccccc1)C(=O)C(N)C[C@H]1C=CC=CC1
InChIInChI=1S/C23H33NO/c1-3-15-23(16-4-2,18-20-13-9-6-10-14-20)22(25)21(24)17-19-11-7-5-8-12-19/h5-11,13-14,19,21H,3-4,12,15-18,24H2,1-2H3/t19-,21?/m0/s1
InChIKeyPPJOEQJOAAWWBS-ZQRQZVKFSA-N
XLogP5.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexa-2,4-dien-1-yl-3-phenylpropan-2-one
CID 70951910
1-cyclohexa-2,4-dien-1-ylpropan-2-amine;methanamine
CID 153348413
3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide
CID 129147420
2-benzyl-2-propylpropanediamide
CID 131715569
2-amino-2-benzylpentanoic acid
CID 24974249
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
1-phenylpentane-2,2-diol
CID 56635388
2,2-dibenzyltetradecanoic acid
CID 174897332
2,2-bis(chloromethyl)pentylbenzene
CID 79447192
butyl 2-benzyl-2-butylhexanoate
CID 57035745
3-benzyl-3-decyltridecan-2-one
CID 21201320
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one?
The IUPAC name of 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one (CID 71273050) is 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one.
What is the SMILES notation for 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one?
The canonical SMILES for 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one is CCCC(CCC)(Cc1ccccc1)C(=O)C(N)C[C@H]1C=CC=CC1.
What is the InChIKey of 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one?
The InChIKey is PPJOEQJOAAWWBS-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H33NO/c1-3-15-23(16-4-2,18-20-13-9-6-10-14-20)22(25)21(24)17-19-11-7-5-8-12-19/h5-11,13-14,19,21H,3-4,12,15-18,24H2,1-2H3/t19-,21?/m0/s1.
What are the key properties of 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one?
2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one has a molecular weight of 339.52 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one is sourced from PubChem (CID 71273050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).