N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide

C19H28N4O4 — CID 55948412

IUPACN-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCCC(C)NC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C19H28N4O4/c1-3-14(2)21-18(24)9-10-20-19(25)16-13-15(23(26)27)7-8-17(16)22-11-5-4-6-12-22/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,20,25)(H,21,24)
InChIKeySTRDEQMTRVTGDK-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.62
Rot. Bonds8

About N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 55948412) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID55948412
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC NameN-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCCC(C)NC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C19H28N4O4/c1-3-14(2)21-18(24)9-10-20-19(25)16-13-15(23(26)27)7-8-17(16)22-11-5-4-6-12-22/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,20,25)(H,21,24)
InChIKeySTRDEQMTRVTGDK-UHFFFAOYSA-N
XLogP2.62
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 55993412
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577625
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55961980
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059138
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 55948412) is N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide is CCC(C)NC(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is STRDEQMTRVTGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-3-14(2)21-18(24)9-10-20-19(25)16-13-15(23(26)27)7-8-17(16)22-11-5-4-6-12-22/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,20,25)(H,21,24).
What are the key properties of N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 376.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 55948412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).