N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline

C22H32N3O+ — CID 7440843

IUPACN,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
SMILESCCN(CC)c1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C22H31N3O/c1-4-24(5-2)20-12-10-19(11-13-20)18-23-14-16-25(17-15-23)21-8-6-7-9-22(21)26-3/h6-13H,4-5,14-18H2,1-3H3/p+1
InChIKeyICBYBOAKIFQBAU-UHFFFAOYSA-O
MW354.52 g/mol
LogP2.45
Rot. Bonds7

About N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline

N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline (PubChem CID 7440843) has the molecular formula C22H32N3O+ and a molecular weight of 354.52 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
PubChem CID7440843
Molecular FormulaC22H32N3O+
Molecular Weight354.52 g/mol
Exact Mass354.25
IUPAC NameN,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
SMILESCCN(CC)c1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C22H31N3O/c1-4-24(5-2)20-12-10-19(11-13-20)18-23-14-16-25(17-15-23)21-8-6-7-9-22(21)26-3/h6-13H,4-5,14-18H2,1-3H3/p+1
InChIKeyICBYBOAKIFQBAU-UHFFFAOYSA-O
XLogP2.45
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 42223850

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline (CID 7440843) is N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline is CCN(CC)c1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline?
The InChIKey is ICBYBOAKIFQBAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O/c1-4-24(5-2)20-12-10-19(11-13-20)18-23-14-16-25(17-15-23)21-8-6-7-9-22(21)26-3/h6-13H,4-5,14-18H2,1-3H3/p+1.
What are the key properties of N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline?
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline has a molecular weight of 354.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline is sourced from PubChem (CID 7440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).