1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one

C26H28N2O — CID 89340926

IUPAC1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one
SMILESC=C(Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1)[C@@H](N)CC
InChIInChI=1S/C26H28N2O/c1-3-25(27)19(2)28-24-16-14-23(15-17-24)26(29)18-11-20-9-12-22(13-10-20)21-7-5-4-6-8-21/h4-10,12-17,25,28H,2-3,11,18,27H2,1H3/t25-/m0/s1
InChIKeyLYJAJUCWFKLXDS-VWLOTQADSA-N
MW384.52 g/mol
LogP5.83
Rot. Bonds9

About 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one

1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 89340926) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one
PubChem CID89340926
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one
SMILESC=C(Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1)[C@@H](N)CC
InChIInChI=1S/C26H28N2O/c1-3-25(27)19(2)28-24-16-14-23(15-17-24)26(29)18-11-20-9-12-22(13-10-20)21-7-5-4-6-8-21/h4-10,12-17,25,28H,2-3,11,18,27H2,1H3/t25-/m0/s1
InChIKeyLYJAJUCWFKLXDS-VWLOTQADSA-N
XLogP5.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one (CID 89340926) is 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one is C=C(Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1)[C@@H](N)CC.
What is the InChIKey of 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is LYJAJUCWFKLXDS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2O/c1-3-25(27)19(2)28-24-16-14-23(15-17-24)26(29)18-11-20-9-12-22(13-10-20)21-7-5-4-6-8-21/h4-10,12-17,25,28H,2-3,11,18,27H2,1H3/t25-/m0/s1.
What are the key properties of 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one?
1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 384.52 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 89340926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).