N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide

C26H28N3O2+ — CID 8518183

IUPACN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide
SMILESO=C(NN=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H27N3O2/c30-26(23-13-11-22(12-14-23)20-31-25-9-5-2-6-10-25)28-27-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21/h1-14H,15-20H2,(H,28,30)/p+1
InChIKeyYSJUSDBBYJNGFZ-UHFFFAOYSA-O
MW414.53 g/mol
LogP3.23
Rot. Bonds7

About N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide

N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide (PubChem CID 8518183) has the molecular formula C26H28N3O2+ and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide
PubChem CID8518183
Molecular FormulaC26H28N3O2+
Molecular Weight414.53 g/mol
Exact Mass414.22
IUPAC NameN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide
SMILESO=C(NN=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H27N3O2/c30-26(23-13-11-22(12-14-23)20-31-25-9-5-2-6-10-25)28-27-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21/h1-14H,15-20H2,(H,28,30)/p+1
InChIKeyYSJUSDBBYJNGFZ-UHFFFAOYSA-O
XLogP3.23
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.23
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-(cyclododecylideneamino)-4-(phenoxymethyl)benzamide
CID 4225123
N-[(1-benzylpiperidin-4-ylidene)amino]-4-(phenoxymethyl)benzamide
CID 8518184
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide
CID 7800597
4-[(4-chlorophenyl)methoxy]-N-(cyclododecylideneamino)benzamide
CID 162787095
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593
N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 7675163
ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
CID 6949920
N-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-4-(phenoxymethyl)benzamide
CID 8518251
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(2-cyanophenoxy)acetamide
CID 9467674
N-(cyclohexylideneamino)-2-(4-phenylmethoxyphenoxy)acetamide
CID 29154497
2-phenylmethoxy-N-[(1-propan-2-ylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 8714658
N-(pentan-3-ylideneamino)-4-(phenoxymethyl)benzamide
CID 8518193

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide?
The IUPAC name of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide (CID 8518183) is N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide?
The canonical SMILES for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide is O=C(NN=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide?
The InChIKey is YSJUSDBBYJNGFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O2/c30-26(23-13-11-22(12-14-23)20-31-25-9-5-2-6-10-25)28-27-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21/h1-14H,15-20H2,(H,28,30)/p+1.
What are the key properties of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide?
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide has a molecular weight of 414.53 g/mol, XLogP of 3.23, 7 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]-4-(phenoxymethyl)benzamide is sourced from PubChem (CID 8518183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).