N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide

C20H28N4O3 — CID 133396299

IUPACN-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
SMILESCC1CCCN1C1CCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28N4O3/c1-14-3-2-10-23(14)17-8-11-22(12-9-17)18-7-4-15(13-19(18)24(26)27)20(25)21-16-5-6-16/h4,7,13-14,16-17H,2-3,5-6,8-12H2,1H3,(H,21,25)
InChIKeyMWLAZQSSLGQONZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.94
Rot. Bonds5

About N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide

N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide (PubChem CID 133396299) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
PubChem CID133396299
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
SMILESCC1CCCN1C1CCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28N4O3/c1-14-3-2-10-23(14)17-8-11-22(12-9-17)18-7-4-15(13-19(18)24(26)27)20(25)21-16-5-6-16/h4,7,13-14,16-17H,2-3,5-6,8-12H2,1H3,(H,21,25)
InChIKeyMWLAZQSSLGQONZ-UHFFFAOYSA-N
XLogP2.94
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.94
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

1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396202
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
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
CID 133292760
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273082
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide (CID 133396299) is N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide is CC1CCCN1C1CCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide?
The InChIKey is MWLAZQSSLGQONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14-3-2-10-23(14)17-8-11-22(12-9-17)18-7-4-15(13-19(18)24(26)27)20(25)21-16-5-6-16/h4,7,13-14,16-17H,2-3,5-6,8-12H2,1H3,(H,21,25).
What are the key properties of N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide?
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide has a molecular weight of 372.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 133396299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).