2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide

C22H31N5O4 — CID 3220680

IUPAC2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1C2CCC1CC(NC(=O)NC1CCCCC1)C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H31N5O4/c28-21(23-16-7-4-8-20(11-16)27(30)31)14-26-18-9-10-19(26)13-17(12-18)25-22(29)24-15-5-2-1-3-6-15/h4,7-8,11,15,17-19H,1-3,5-6,9-10,12-14H2,(H,23,28)(H2,24,25,29)
InChIKeyJRTIFWIDEILTKD-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.16
Rot. Bonds6

About 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide

2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 3220680) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide
PubChem CID3220680
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1C2CCC1CC(NC(=O)NC1CCCCC1)C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H31N5O4/c28-21(23-16-7-4-8-20(11-16)27(30)31)14-26-18-9-10-19(26)13-17(12-18)25-22(29)24-15-5-2-1-3-6-15/h4,7-8,11,15,17-19H,1-3,5-6,9-10,12-14H2,(H,23,28)(H2,24,25,29)
InChIKeyJRTIFWIDEILTKD-UHFFFAOYSA-N
XLogP3.16
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
2-[2-(cyclopentylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-N-(3-nitrophenyl)acetamide
CID 90529527
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 98111281
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
2-(1-cyclopentylimidazol-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 27548780
N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
CID 3220652
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide (CID 3220680) is 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide is O=C(CN1C2CCC1CC(NC(=O)NC1CCCCC1)C2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is JRTIFWIDEILTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c28-21(23-16-7-4-8-20(11-16)27(30)31)14-26-18-9-10-19(26)13-17(12-18)25-22(29)24-15-5-2-1-3-6-15/h4,7-8,11,15,17-19H,1-3,5-6,9-10,12-14H2,(H,23,28)(H2,24,25,29).
What are the key properties of 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide?
2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).