(3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one

C23H31N5O — CID 59693703

IUPAC(3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one
SMILESCN1CCN(CCc2ccc3ccccc3c2)C(=O)[C@@H]1CCCNC1=NCCN1
InChIInChI=1S/C23H31N5O/c1-27-15-16-28(14-10-18-8-9-19-5-2-3-6-20(19)17-18)22(29)21(27)7-4-11-24-23-25-12-13-26-23/h2-3,5-6,8-9,17,21H,4,7,10-16H2,1H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyYTRVAKPRRMLILV-NRFANRHFSA-N
MW393.54 g/mol
LogP1.85
Rot. Bonds7

About (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one

(3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one (PubChem CID 59693703) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one
PubChem CID59693703
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name(3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one
SMILESCN1CCN(CCc2ccc3ccccc3c2)C(=O)[C@@H]1CCCNC1=NCCN1
InChIInChI=1S/C23H31N5O/c1-27-15-16-28(14-10-18-8-9-19-5-2-3-6-20(19)17-18)22(29)21(27)7-4-11-24-23-25-12-13-26-23/h2-3,5-6,8-9,17,21H,4,7,10-16H2,1H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyYTRVAKPRRMLILV-NRFANRHFSA-N
XLogP1.85
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one?
The IUPAC name of (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one (CID 59693703) is (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one is CN1CCN(CCc2ccc3ccccc3c2)C(=O)[C@@H]1CCCNC1=NCCN1.
What is the InChIKey of (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one?
The InChIKey is YTRVAKPRRMLILV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N5O/c1-27-15-16-28(14-10-18-8-9-19-5-2-3-6-20(19)17-18)22(29)21(27)7-4-11-24-23-25-12-13-26-23/h2-3,5-6,8-9,17,21H,4,7,10-16H2,1H3,(H2,24,25,26)/t21-/m0/s1.
What are the key properties of (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one?
(3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one has a molecular weight of 393.54 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4-methyl-1-(2-naphthalen-2-ylethyl)piperazin-2-one is sourced from PubChem (CID 59693703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).