2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid

C21H30N2O5 — CID 120515316

IUPAC2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)N2CCC(CC(=O)O)CC2)C(C)C)cc1
InChIInChI=1S/C21H30N2O5/c1-4-28-17-7-5-16(6-8-17)20(26)22-19(14(2)3)21(27)23-11-9-15(10-12-23)13-18(24)25/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyUMZLRRCCSNIHIS-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.55
Rot. Bonds8

About 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid

2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid (PubChem CID 120515316) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
PubChem CID120515316
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)N2CCC(CC(=O)O)CC2)C(C)C)cc1
InChIInChI=1S/C21H30N2O5/c1-4-28-17-7-5-16(6-8-17)20(26)22-19(14(2)3)21(27)23-11-9-15(10-12-23)13-18(24)25/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyUMZLRRCCSNIHIS-UHFFFAOYSA-N
XLogP2.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
N-[1-(4-cyclopentylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55584110
4-ethoxy-N-[3-methyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 55717874
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 120817902
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119645429
1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950991
4-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]-N-propan-2-ylbenzamide
CID 53150582
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 30947583
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119623179

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid (CID 120515316) is 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid is CCOc1ccc(C(=O)NC(C(=O)N2CCC(CC(=O)O)CC2)C(C)C)cc1.
What is the InChIKey of 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid?
The InChIKey is UMZLRRCCSNIHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-28-17-7-5-16(6-8-17)20(26)22-19(14(2)3)21(27)23-11-9-15(10-12-23)13-18(24)25/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid has a molecular weight of 390.48 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120515316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).