methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate

C20H29N3O5 — CID 112791625

IUPACmethyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C20H29N3O5/c1-5-14(3)18(20(25)28-4)21-19(24)15-6-7-16(17(12-15)23(26)27)22-10-8-13(2)9-11-22/h6-7,12-14,18H,5,8-11H2,1-4H3,(H,21,24)
InChIKeyBICUETHFOJXTEH-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.15
Rot. Bonds7

About methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate

methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate (PubChem CID 112791625) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
PubChem CID112791625
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namemethyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C20H29N3O5/c1-5-14(3)18(20(25)28-4)21-19(24)15-6-7-16(17(12-15)23(26)27)22-10-8-13(2)9-11-22/h6-7,12-14,18H,5,8-11H2,1-4H3,(H,21,24)
InChIKeyBICUETHFOJXTEH-UHFFFAOYSA-N
XLogP3.15
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.15
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

[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 119998066
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4211439

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate (CID 112791625) is methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate is CCC(C)C(NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate?
The InChIKey is BICUETHFOJXTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-14(3)18(20(25)28-4)21-19(24)15-6-7-16(17(12-15)23(26)27)22-10-8-13(2)9-11-22/h6-7,12-14,18H,5,8-11H2,1-4H3,(H,21,24).
What are the key properties of methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate?
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate has a molecular weight of 391.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate is sourced from PubChem (CID 112791625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).