N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H33N3O3+2 — CID 9245296

IUPACN-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2c1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)23-21(27)15-25-11-9-24(10-12-25)14-19-18-13-17(28-4)7-5-16(18)6-8-20(19)26/h5-8,13,26H,9-12,14-15H2,1-4H3,(H,23,27)/p+2
InChIKeyPKUNWGLBKLKNSZ-UHFFFAOYSA-P
MW387.52 g/mol
LogP-0.25
Rot. Bonds5

About N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9245296) has the molecular formula C22H33N3O3+2 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9245296
Molecular FormulaC22H33N3O3+2
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc2ccc(O)c(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2c1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)23-21(27)15-25-11-9-24(10-12-25)14-19-18-13-17(28-4)7-5-16(18)6-8-20(19)26/h5-8,13,26H,9-12,14-15H2,1-4H3,(H,23,27)/p+2
InChIKeyPKUNWGLBKLKNSZ-UHFFFAOYSA-P
XLogP-0.25
TPSA67.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-1-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
CID 8892910
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9131173
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9330737
azepan-1-yl-[1-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320161
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxynaphthalen-2-ol
CID 7911135
1-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxynaphthalen-2-ol
CID 9324179
N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843458
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212
4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
CID 19868719
1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 75412809
(7-methoxynaphthalen-2-yl) N-tert-butylcarbamate
CID 174705376
N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130146

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9245296) is N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc2ccc(O)c(C[NH+]3CC[NH+](CC(=O)NC(C)(C)C)CC3)c2c1.
What is the InChIKey of N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PKUNWGLBKLKNSZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)23-21(27)15-25-11-9-24(10-12-25)14-19-18-13-17(28-4)7-5-16(18)6-8-20(19)26/h5-8,13,26H,9-12,14-15H2,1-4H3,(H,23,27)/p+2.
What are the key properties of N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 387.52 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9245296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).