methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate

C18H25N3O5 — CID 78773032

IUPACmethyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-12-8-13(2)11-20(10-12)15-5-4-14(9-16(15)21(24)25)18(23)19-7-6-17(22)26-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,19,23)
InChIKeyAMRFXMYNYIQRMZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate

methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate (PubChem CID 78773032) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
PubChem CID78773032
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-12-8-13(2)11-20(10-12)15-5-4-14(9-16(15)21(24)25)18(23)19-7-6-17(22)26-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,19,23)
InChIKeyAMRFXMYNYIQRMZ-UHFFFAOYSA-N
XLogP2.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119575637
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839036
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98700552
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate (CID 78773032) is methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate?
The InChIKey is AMRFXMYNYIQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-8-13(2)11-20(10-12)15-5-4-14(9-16(15)21(24)25)18(23)19-7-6-17(22)26-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,19,23).
What are the key properties of methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate?
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate has a molecular weight of 363.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate is sourced from PubChem (CID 78773032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).