4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide

C16H20N3O+ — CID 145389532

IUPAC4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide
SMILESCC[n+]1ccc(CCNC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C16H19N3O/c1-2-19-11-8-13(9-12-19)7-10-18-16(20)14-3-5-15(17)6-4-14/h3-6,8-9,11-12H,2,7,10H2,1H3,(H2-,17,18,20)/p+1
InChIKeyCMCRVNADJDKGOK-UHFFFAOYSA-O
MW270.36 g/mol
LogP1.55
Rot. Bonds5

About 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide

4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide (PubChem CID 145389532) has the molecular formula C16H20N3O+ and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide
PubChem CID145389532
Molecular FormulaC16H20N3O+
Molecular Weight270.36 g/mol
Exact Mass270.16
IUPAC Name4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide
SMILESCC[n+]1ccc(CCNC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C16H19N3O/c1-2-19-11-8-13(9-12-19)7-10-18-16(20)14-3-5-15(17)6-4-14/h3-6,8-9,11-12H,2,7,10H2,1H3,(H2-,17,18,20)/p+1
InChIKeyCMCRVNADJDKGOK-UHFFFAOYSA-O
XLogP1.55
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
4-amino-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 43565816
4-N-[4-(2-aminoethyl)phenyl]-1-N-[2-(4-aminophenyl)ethyl]benzene-1,4-dicarboxamide
CID 170362896
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
N-[2-(4-aminophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63209632
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 70990816
N-[2-(4-aminophenyl)ethyl]-3-ethoxy-4-propoxybenzamide;hydrochloride
CID 119548952
4-amino-N-(2-pyridin-3-ylethyl)benzamide
CID 60895367
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide?
The IUPAC name of 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide (CID 145389532) is 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide is CC[n+]1ccc(CCNC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide?
The InChIKey is CMCRVNADJDKGOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O/c1-2-19-11-8-13(9-12-19)7-10-18-16(20)14-3-5-15(17)6-4-14/h3-6,8-9,11-12H,2,7,10H2,1H3,(H2-,17,18,20)/p+1.
What are the key properties of 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide?
4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide has a molecular weight of 270.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide is sourced from PubChem (CID 145389532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).