[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate

C19H20BrN2O2+ — CID 7393200

IUPAC[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate
SMILESO=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2/c20-17-8-6-16(7-9-17)19(23)24-21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1
InChIKeyQRWKBPWOCIRQDN-UHFFFAOYSA-O
MW388.29 g/mol
LogP2.84
Rot. Bonds4

About [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate

[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate (PubChem CID 7393200) has the molecular formula C19H20BrN2O2+ and a molecular weight of 388.29 g/mol. Its IUPAC name is [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate
PubChem CID7393200
Molecular FormulaC19H20BrN2O2+
Molecular Weight388.29 g/mol
Exact Mass387.07
IUPAC Name[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate
SMILESO=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2/c20-17-8-6-16(7-9-17)19(23)24-21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1
InChIKeyQRWKBPWOCIRQDN-UHFFFAOYSA-O
XLogP2.84
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
CID 6939197
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide
CID 8518183
ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
CID 6949920
benzyl 4-bromobenzoate
CID 603177
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335
(NZ)-N-(1-benzylpyrrolidin-1-ium-3-ylidene)hydroxylamine
CID 7290410
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(2-cyanophenoxy)acetamide
CID 9467674
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
CID 7365511
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593

Frequently Asked Questions

What is the IUPAC name of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate?
The IUPAC name of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate (CID 7393200) is [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate.
What is the SMILES notation for [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate?
The canonical SMILES for [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate is O=C(ON=C1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate?
The InChIKey is QRWKBPWOCIRQDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19BrN2O2/c20-17-8-6-16(7-9-17)19(23)24-21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1.
What are the key properties of [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate?
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate has a molecular weight of 388.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate is sourced from PubChem (CID 7393200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).