N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide

C22H24Cl2N4O4 — CID 112789979

IUPACN-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24Cl2N4O4/c1-2-9-27(14-21(29)25-18-13-16(23)6-7-17(18)24)22(30)15-5-8-19(20(12-15)28(31)32)26-10-3-4-11-26/h5-8,12-13H,2-4,9-11,14H2,1H3,(H,25,29)
InChIKeyFENJQFVUKAXDCQ-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.99
Rot. Bonds8

About N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide (PubChem CID 112789979) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide
PubChem CID112789979
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24Cl2N4O4/c1-2-9-27(14-21(29)25-18-13-16(23)6-7-17(18)24)22(30)15-5-8-19(20(12-15)28(31)32)26-10-3-4-11-26/h5-8,12-13H,2-4,9-11,14H2,1H3,(H,25,29)
InChIKeyFENJQFVUKAXDCQ-UHFFFAOYSA-N
XLogP4.99
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dimethyl-N-propylbenzamide
CID 112789981
3-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 7930247
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 7696648
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42977412
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-6-methyl-N-propylpyridine-3-carboxamide
CID 51330638
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779
(E)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-(2-nitrophenyl)-N-propylprop-2-enamide
CID 26730414
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115685
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17115682

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide (CID 112789979) is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide?
The InChIKey is FENJQFVUKAXDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-2-9-27(14-21(29)25-18-13-16(23)6-7-17(18)24)22(30)15-5-8-19(20(12-15)28(31)32)26-10-3-4-11-26/h5-8,12-13H,2-4,9-11,14H2,1H3,(H,25,29).
What are the key properties of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide?
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide has a molecular weight of 479.36 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 112789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).