N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide

C20H29N5O3 — CID 133292760

IUPACN-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
SMILESCCN1CCN(C2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C20H29N5O3/c1-2-22-9-11-23(12-10-22)17-7-8-24(14-17)18-6-3-15(13-19(18)25(27)28)20(26)21-16-4-5-16/h3,6,13,16-17H,2,4-5,7-12,14H2,1H3,(H,21,26)
InChIKeyWKMHIVDSYFKWJI-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.70
Rot. Bonds6

About N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide

N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide (PubChem CID 133292760) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
PubChem CID133292760
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
SMILESCCN1CCN(C2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C20H29N5O3/c1-2-22-9-11-23(12-10-22)17-7-8-24(14-17)18-6-3-15(13-19(18)25(27)28)20(26)21-16-4-5-16/h3,6,13,16-17H,2,4-5,7-12,14H2,1H3,(H,21,26)
InChIKeyWKMHIVDSYFKWJI-UHFFFAOYSA-N
XLogP1.70
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide (CID 133292760) is N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide is CCN1CCN(C2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])C2)CC1.
What is the InChIKey of N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide?
The InChIKey is WKMHIVDSYFKWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-22-9-11-23(12-10-22)17-7-8-24(14-17)18-6-3-15(13-19(18)25(27)28)20(26)21-16-4-5-16/h3,6,13,16-17H,2,4-5,7-12,14H2,1H3,(H,21,26).
What are the key properties of N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide?
N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide has a molecular weight of 387.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 133292760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).