N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C21H33N3O3 — CID 120817902

IUPACN-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)N2CCC(N)C(C)(C)C2)C(C)C)cc1
InChIInChI=1S/C21H33N3O3/c1-6-27-16-9-7-15(8-10-16)19(25)23-18(14(2)3)20(26)24-12-11-17(22)21(4,5)13-24/h7-10,14,17-18H,6,11-13,22H2,1-5H3,(H,23,25)
InChIKeyDVTVGYAPAGOXRN-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.43
Rot. Bonds6

About N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 120817902) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID120817902
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)N2CCC(N)C(C)(C)C2)C(C)C)cc1
InChIInChI=1S/C21H33N3O3/c1-6-27-16-9-7-15(8-10-16)19(25)23-18(14(2)3)20(26)24-12-11-17(22)21(4,5)13-24/h7-10,14,17-18H,6,11-13,22H2,1-5H3,(H,23,25)
InChIKeyDVTVGYAPAGOXRN-UHFFFAOYSA-N
XLogP2.43
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]piperidin-4-yl]acetic acid
CID 120515316
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]-2-methylbenzamide;hydrochloride
CID 120820317
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 120814575
1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950991
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925700
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 120817902) is N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)N2CCC(N)C(C)(C)C2)C(C)C)cc1.
What is the InChIKey of N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is DVTVGYAPAGOXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-6-27-16-9-7-15(8-10-16)19(25)23-18(14(2)3)20(26)24-12-11-17(22)21(4,5)13-24/h7-10,14,17-18H,6,11-13,22H2,1-5H3,(H,23,25).
What are the key properties of N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 375.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 120817902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).