2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine

C28H35N3O — CID 45489234

IUPAC2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESc1ccc(C[C@H]2CN(c3ccc4ccccc4c3)CCN2CCNCC2CCCO2)cc1
InChIInChI=1S/C28H35N3O/c1-2-7-23(8-3-1)19-27-22-31(26-13-12-24-9-4-5-10-25(24)20-26)17-16-30(27)15-14-29-21-28-11-6-18-32-28/h1-5,7-10,12-13,20,27-29H,6,11,14-19,21-22H2/t27-,28?/m0/s1
InChIKeyGYFLNABJMIMHIB-MBMZGMDYSA-N
MW429.61 g/mol
LogP4.34
Rot. Bonds8

About 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine

2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 45489234) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID45489234
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESc1ccc(C[C@H]2CN(c3ccc4ccccc4c3)CCN2CCNCC2CCCO2)cc1
InChIInChI=1S/C28H35N3O/c1-2-7-23(8-3-1)19-27-22-31(26-13-12-24-9-4-5-10-25(24)20-26)17-16-30(27)15-14-29-21-28-11-6-18-32-28/h1-5,7-10,12-13,20,27-29H,6,11,14-19,21-22H2/t27-,28?/m0/s1
InChIKeyGYFLNABJMIMHIB-MBMZGMDYSA-N
XLogP4.34
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-1-(2-phenylethyl)piperidin-4-amine
CID 30982606
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
CID 62887699
N-(oxolan-2-ylmethyl)-2-(5-phenyltetrazol-2-yl)ethanamine
CID 62563641
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55089832
1-(4-naphthalen-2-ylpiperazin-1-yl)-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 97147496
N-(oxan-2-ylmethyl)-4-phenylbutan-2-amine
CID 60688470
2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2904909
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 79946193
2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 62848753
2-(3-azabicyclo[3.3.1]nonan-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 114196851
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
2-(4-tert-butylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 62557540

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine (CID 45489234) is 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine is c1ccc(C[C@H]2CN(c3ccc4ccccc4c3)CCN2CCNCC2CCCO2)cc1.
What is the InChIKey of 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is GYFLNABJMIMHIB-MBMZGMDYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-2-7-23(8-3-1)19-27-22-31(26-13-12-24-9-4-5-10-25(24)20-26)17-16-30(27)15-14-29-21-28-11-6-18-32-28/h1-5,7-10,12-13,20,27-29H,6,11,14-19,21-22H2/t27-,28?/m0/s1.
What are the key properties of 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 429.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzyl-4-naphthalen-2-ylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 45489234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).