N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide

C19H27N3O3 — CID 56777624

IUPACN-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H27N3O3/c23-19(20-15-8-4-2-1-3-5-9-15)17-14-16(22(24)25)10-11-18(17)21-12-6-7-13-21/h10-11,14-15H,1-9,12-13H2,(H,20,23)
InChIKeyDCTYSKWUJVYFBT-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.04
Rot. Bonds4

About N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide

N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 56777624) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID56777624
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C19H27N3O3/c23-19(20-15-8-4-2-1-3-5-9-15)17-14-16(22(24)25)10-11-18(17)21-12-6-7-13-21/h10-11,14-15H,1-9,12-13H2,(H,20,23)
InChIKeyDCTYSKWUJVYFBT-UHFFFAOYSA-N
XLogP4.04
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55962716
N-(4-hydroxycyclohexyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 78767414
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 52703255
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-2-hydrazinyl-5-nitrobenzamide
CID 62238321
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 56777624) is N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is DCTYSKWUJVYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-19(20-15-8-4-2-1-3-5-9-15)17-14-16(22(24)25)10-11-18(17)21-12-6-7-13-21/h10-11,14-15H,1-9,12-13H2,(H,20,23).
What are the key properties of N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 345.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 56777624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).