2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate

C18H27N2O3+ — CID 167315044

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OC(C)(C)C2CC[NH2+]CC2)c1
InChIInChI=1S/C18H26N2O3/c1-13-5-4-6-14(11-13)17(22)20-12-16(21)23-18(2,3)15-7-9-19-10-8-15/h4-6,11,15,19H,7-10,12H2,1-3H3,(H,20,22)/p+1
InChIKeyLDCWXSNLARGAJJ-UHFFFAOYSA-O
MW319.42 g/mol
LogP1.02
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 167315044) has the molecular formula C18H27N2O3+ and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate
PubChem CID167315044
Molecular FormulaC18H27N2O3+
Molecular Weight319.42 g/mol
Exact Mass319.20
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OC(C)(C)C2CC[NH2+]CC2)c1
InChIInChI=1S/C18H26N2O3/c1-13-5-4-6-14(11-13)17(22)20-12-16(21)23-18(2,3)15-7-9-19-10-8-15/h4-6,11,15,19H,7-10,12H2,1-3H3,(H,20,22)/p+1
InChIKeyLDCWXSNLARGAJJ-UHFFFAOYSA-O
XLogP1.02
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-piperidin-1-ium-4-ylbenzamide
CID 7412122
2-hydroxyethyl 2-[(3-methylbenzoyl)amino]acetate
CID 70795612
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364084
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen
CID 161158540
N-[[4-[[2-(tert-butylamino)-2-oxoethyl]amino]cyclohexyl]methyl]-3-methylbenzamide
CID 67567267
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364143
3-methyl-N-phenacylbenzamide
CID 3417494
N-[(4-bromocyclohexyl)methyl]-3-methylbenzamide
CID 106134528
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate (CID 167315044) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OC(C)(C)C2CC[NH2+]CC2)c1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is LDCWXSNLARGAJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-13-5-4-6-14(11-13)17(22)20-12-16(21)23-18(2,3)15-7-9-19-10-8-15/h4-6,11,15,19H,7-10,12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 319.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 167315044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).