N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide

C19H29N3O4 — CID 51953657

IUPACN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O4/c1-4-26-18-7-6-16(11-17(18)22(24)25)19(23)20-8-5-9-21-12-14(2)10-15(3)13-21/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyGTJSLUJJGPHFPV-GJZGRUSLSA-N
MW363.46 g/mol
LogP3.09
Rot. Bonds8

About N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide

N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 51953657) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
PubChem CID51953657
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O4/c1-4-26-18-7-6-16(11-17(18)22(24)25)19(23)20-8-5-9-21-12-14(2)10-15(3)13-21/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyGTJSLUJJGPHFPV-GJZGRUSLSA-N
XLogP3.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 55713951
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55742282
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
4-ethoxy-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535571
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 51948819
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 55847760
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-(ethylsulfamoyl)benzamide
CID 55811483

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide (CID 51953657) is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is GTJSLUJJGPHFPV-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-4-26-18-7-6-16(11-17(18)22(24)25)19(23)20-8-5-9-21-12-14(2)10-15(3)13-21/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3,(H,20,23)/t14-,15-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide?
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 363.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 51953657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).