4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide

C21H25N3O4 — CID 12952085

IUPAC4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
SMILESO=C(NCCCOc1cccc(CN2CCCC2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O4/c25-21(18-7-9-19(10-8-18)24(26)27)22-11-4-14-28-20-6-3-5-17(15-20)16-23-12-1-2-13-23/h3,5-10,15H,1-2,4,11-14,16H2,(H,22,25)
InChIKeyMNGLKMVGQNAXAH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.39
Rot. Bonds9

About 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide

4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide (PubChem CID 12952085) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
PubChem CID12952085
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
SMILESO=C(NCCCOc1cccc(CN2CCCC2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O4/c25-21(18-7-9-19(10-8-18)24(26)27)22-11-4-14-28-20-6-3-5-17(15-20)16-23-12-1-2-13-23/h3,5-10,15H,1-2,4,11-14,16H2,(H,22,25)
InChIKeyMNGLKMVGQNAXAH-UHFFFAOYSA-N
XLogP3.39
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.39
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

2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
N-[2-(3-methoxyphenoxy)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46413657
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 70512568
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
The IUPAC name of 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide (CID 12952085) is 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide is O=C(NCCCOc1cccc(CN2CCCC2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
The InChIKey is MNGLKMVGQNAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-21(18-7-9-19(10-8-18)24(26)27)22-11-4-14-28-20-6-3-5-17(15-20)16-23-12-1-2-13-23/h3,5-10,15H,1-2,4,11-14,16H2,(H,22,25).
What are the key properties of 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide?
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide has a molecular weight of 383.45 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide is sourced from PubChem (CID 12952085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).