4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide

C14H22N3O+ — CID 70513756

IUPAC4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide
SMILESCC[N+]1(C(N)=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O/c1-2-17(14(15)18)10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H-,15,18)/p+1
InChIKeyXTVJZLZUIMETOT-UHFFFAOYSA-O
MW248.35 g/mol
LogP1.42
Rot. Bonds3

About 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide

4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide (PubChem CID 70513756) has the molecular formula C14H22N3O+ and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide
PubChem CID70513756
Molecular FormulaC14H22N3O+
Molecular Weight248.35 g/mol
Exact Mass248.18
IUPAC Name4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide
SMILESCC[N+]1(C(N)=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O/c1-2-17(14(15)18)10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H-,15,18)/p+1
InChIKeyXTVJZLZUIMETOT-UHFFFAOYSA-O
XLogP1.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-1,1-diethylpiperazin-1-ium bromide
CID 139730663
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
1-benzylpyrrolidine;propane
CID 143692089
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2,3-diamino-2-(4-benzylpiperazin-1-yl)propanamide
CID 70473763
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide?
The IUPAC name of 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide (CID 70513756) is 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide.
What is the SMILES notation for 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide?
The canonical SMILES for 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide is CC[N+]1(C(N)=O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide?
The InChIKey is XTVJZLZUIMETOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O/c1-2-17(14(15)18)10-8-16(9-11-17)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H-,15,18)/p+1.
What are the key properties of 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide?
4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide has a molecular weight of 248.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide is sourced from PubChem (CID 70513756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).