N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide

C24H32N3O2+ — CID 7800597

IUPACN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=C2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)20-9-11-22(12-10-20)29-18-23(28)26-25-21-13-15-27(16-14-21)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,26,28)/p+1
InChIKeyHARZCGMZGVYQJL-UHFFFAOYSA-O
MW394.54 g/mol
LogP2.71
Rot. Bonds6

About N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide

N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 7800597) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide
PubChem CID7800597
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC NameN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=C2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)20-9-11-22(12-10-20)29-18-23(28)26-25-21-13-15-27(16-14-21)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,26,28)/p+1
InChIKeyHARZCGMZGVYQJL-UHFFFAOYSA-O
XLogP2.71
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(2-cyanophenoxy)acetamide
CID 9467674
2-(4-tert-butylphenoxy)-N-[(Z)-2,3-dihydroinden-1-ylideneamino]acetamide
CID 7929753
N-(cyclohexylideneamino)-2-(4-phenylmethoxyphenoxy)acetamide
CID 29154497
N-(cyclopentylideneamino)-2-(4-phenylphenoxy)acetamide
CID 4562068
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide
CID 9078378
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
2-(4-tert-butylphenoxy)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]acetamide
CID 7929758
N-(cyclooctylideneamino)-2-(4-methylphenoxy)acetamide
CID 54786886
N-(cycloheptylideneamino)-2-(4-methoxyphenoxy)acetamide
CID 5091509
2-(4-tert-butylphenoxy)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481262
N-benzyl-4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 3975878

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide?
The IUPAC name of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide (CID 7800597) is N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide is CC(C)(C)c1ccc(OCC(=O)NN=C2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide?
The InChIKey is HARZCGMZGVYQJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)20-9-11-22(12-10-20)29-18-23(28)26-25-21-13-15-27(16-14-21)17-19-7-5-4-6-8-19/h4-12H,13-18H2,1-3H3,(H,26,28)/p+1.
What are the key properties of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide?
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 394.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 7800597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).