N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine

C20H31N3O — CID 75430287

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine
SMILESCc1cccc(N2CCN(CCNCC3=CCCOC3)CC2)c1C
InChIInChI=1S/C20H31N3O/c1-17-5-3-7-20(18(17)2)23-12-10-22(11-13-23)9-8-21-15-19-6-4-14-24-16-19/h3,5-7,21H,4,8-16H2,1-2H3
InChIKeyWLUFXROXYTUQFH-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.36
Rot. Bonds6

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine (PubChem CID 75430287) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine
PubChem CID75430287
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine
SMILESCc1cccc(N2CCN(CCNCC3=CCCOC3)CC2)c1C
InChIInChI=1S/C20H31N3O/c1-17-5-3-7-20(18(17)2)23-12-10-22(11-13-23)9-8-21-15-19-6-4-14-24-16-19/h3,5-7,21H,4,8-16H2,1-2H3
InChIKeyWLUFXROXYTUQFH-UHFFFAOYSA-N
XLogP2.36
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]ethanamine
CID 71556201
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
1-(2,3-dimethylphenyl)-4-[2-(1,4-dioxan-2-yl)ethyl]piperazine
CID 138806981
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945291
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 1439327
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-propylguanidine
CID 111805956

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine (CID 75430287) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine is Cc1cccc(N2CCN(CCNCC3=CCCOC3)CC2)c1C.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine?
The InChIKey is WLUFXROXYTUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-17-5-3-7-20(18(17)2)23-12-10-22(11-13-23)9-8-21-15-19-6-4-14-24-16-19/h3,5-7,21H,4,8-16H2,1-2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine has a molecular weight of 329.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 75430287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).