1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide

C19H26N4O4 — CID 120574093

IUPAC1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCCC2C(=O)NC2CCCNC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O4/c1-12-11-14(7-8-16(12)23(26)27)19(25)22-10-4-6-17(22)18(24)21-15-5-3-9-20-13(15)2/h7-8,11,13,15,17,20H,3-6,9-10H2,1-2H3,(H,21,24)
InChIKeyJXWHUDCXMIEZPH-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.76
Rot. Bonds4

About 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide

1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide (PubChem CID 120574093) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
PubChem CID120574093
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCCC2C(=O)NC2CCCNC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O4/c1-12-11-14(7-8-16(12)23(26)27)19(25)22-10-4-6-17(22)18(24)21-15-5-3-9-20-13(15)2/h7-8,11,13,15,17,20H,3-6,9-10H2,1-2H3,(H,21,24)
InChIKeyJXWHUDCXMIEZPH-UHFFFAOYSA-N
XLogP1.76
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
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-[(2R)-2-(ethylamino)propyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120654300
N-(1-aminohexan-2-yl)-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 119667834
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 120574724
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 99088136
1-[2-(difluoromethoxy)benzoyl]-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120575970
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120574723
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
4-amino-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120576187
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide (CID 120574093) is 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide is Cc1cc(C(=O)N2CCCC2C(=O)NC2CCCNC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is JXWHUDCXMIEZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-12-11-14(7-8-16(12)23(26)27)19(25)22-10-4-6-17(22)18(24)21-15-5-3-9-20-13(15)2/h7-8,11,13,15,17,20H,3-6,9-10H2,1-2H3,(H,21,24).
What are the key properties of 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide?
1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrobenzoyl)-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 120574093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).