N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide

C19H22N4O5 — CID 24905820

IUPACN-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide
SMILESO=C(NCCO)c1ccc(-n2cccc2C(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c24-12-8-20-18(25)14-6-7-15(17(13-14)23(27)28)22-11-4-5-16(22)19(26)21-9-2-1-3-10-21/h4-7,11,13,24H,1-3,8-10,12H2,(H,20,25)
InChIKeyVMFAUTJDOKNDCJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.73
Rot. Bonds6

About N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide

N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide (PubChem CID 24905820) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide
PubChem CID24905820
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide
SMILESO=C(NCCO)c1ccc(-n2cccc2C(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5/c24-12-8-20-18(25)14-6-7-15(17(13-14)23(27)28)22-11-4-5-16(22)19(26)21-9-2-1-3-10-21/h4-7,11,13,24H,1-3,8-10,12H2,(H,20,25)
InChIKeyVMFAUTJDOKNDCJ-UHFFFAOYSA-N
XLogP1.73
TPSA117.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
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

3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 27161868
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60516214
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide (CID 24905820) is N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide is O=C(NCCO)c1ccc(-n2cccc2C(=O)N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide?
The InChIKey is VMFAUTJDOKNDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c24-12-8-20-18(25)14-6-7-15(17(13-14)23(27)28)22-11-4-5-16(22)19(26)21-9-2-1-3-10-21/h4-7,11,13,24H,1-3,8-10,12H2,(H,20,25).
What are the key properties of N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide?
N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide has a molecular weight of 386.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide is sourced from PubChem (CID 24905820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).