4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide

C25H33N3O4 — CID 6733705

IUPAC4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide
SMILESCCCCCCc1ccc(C(=O)NC2CCN(Cc3cccc(OC)c3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-4-5-6-8-19-11-13-20(14-12-19)25(29)26-22-15-16-27(18-22)17-21-9-7-10-23(32-2)24(21)28(30)31/h7,9-14,22H,3-6,8,15-18H2,1-2H3,(H,26,29)
InChIKeyWRAMZRCOMMHDIV-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.73
Rot. Bonds11

About 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide

4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide (PubChem CID 6733705) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide
PubChem CID6733705
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide
SMILESCCCCCCc1ccc(C(=O)NC2CCN(Cc3cccc(OC)c3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-4-5-6-8-19-11-13-20(14-12-19)25(29)26-22-15-16-27(18-22)17-21-9-7-10-23(32-2)24(21)28(30)31/h7,9-14,22H,3-6,8,15-18H2,1-2H3,(H,26,29)
InChIKeyWRAMZRCOMMHDIV-UHFFFAOYSA-N
XLogP4.73
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-decylbenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 174193075
3,4,5-trimethoxy-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 55951861
4-decyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 162755757
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
4-butyl-N-cyclopentylbenzamide
CID 60674795
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405
4-acetamido-N-[1-[[4-(dimethylamino)-2-methoxyphenyl]methyl]pyrrolidin-3-yl]benzamide
CID 6736248
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide (CID 6733705) is 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide is CCCCCCc1ccc(C(=O)NC2CCN(Cc3cccc(OC)c3[N+](=O)[O-])C2)cc1.
What is the InChIKey of 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is WRAMZRCOMMHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-4-5-6-8-19-11-13-20(14-12-19)25(29)26-22-15-16-27(18-22)17-21-9-7-10-23(32-2)24(21)28(30)31/h7,9-14,22H,3-6,8,15-18H2,1-2H3,(H,26,29).
What are the key properties of 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide?
4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-[1-[(3-methoxy-2-nitrophenyl)methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 6733705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).