naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C25H29N2O4+ — CID 7324221

IUPACnaphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(C[NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O4/c1-29-22-15-18(16-23(30-2)24(22)31-3)17-26-11-13-27(14-12-26)25(28)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,15-16H,11-14,17H2,1-3H3/p+1
InChIKeyKYRYDSQGHFUSHM-UHFFFAOYSA-O
MW421.52 g/mol
LogP2.41
Rot. Bonds6

About naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7324221) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID7324221
Molecular FormulaC25H29N2O4+
Molecular Weight421.52 g/mol
Exact Mass421.21
IUPAC Namenaphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(C[NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O4/c1-29-22-15-18(16-23(30-2)24(22)31-3)17-26-11-13-27(14-12-26)25(28)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,15-16H,11-14,17H2,1-3H3/p+1
InChIKeyKYRYDSQGHFUSHM-UHFFFAOYSA-O
XLogP2.41
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7344591
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(1-methoxynaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 14676158
(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7459902
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4752439
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 7324221) is naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cc(C[NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC.
What is the InChIKey of naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is KYRYDSQGHFUSHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-29-22-15-18(16-23(30-2)24(22)31-3)17-26-11-13-27(14-12-26)25(28)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,15-16H,11-14,17H2,1-3H3/p+1.
What are the key properties of naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7324221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).