5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide

C26H27N3O4 — CID 60556393

IUPAC5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1cccc(COCc2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C26H27N3O4/c30-26(24-16-23(29(31)32)11-12-25(24)28-13-4-5-14-28)27-17-21-9-6-10-22(15-21)19-33-18-20-7-2-1-3-8-20/h1-3,6-12,15-16H,4-5,13-14,17-19H2,(H,27,30)
InChIKeySEQLUFSNDKZNQV-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.84
Rot. Bonds9

About 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide

5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 60556393) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID60556393
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1cccc(COCc2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C26H27N3O4/c30-26(24-16-23(29(31)32)11-12-25(24)28-13-4-5-14-28)27-17-21-9-6-10-22(15-21)19-33-18-20-7-2-1-3-8-20/h1-3,6-12,15-16H,4-5,13-14,17-19H2,(H,27,30)
InChIKeySEQLUFSNDKZNQV-UHFFFAOYSA-N
XLogP4.84
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
N'-methyl-5-nitro-N'-phenyl-2-pyrrolidin-1-ylbenzohydrazide
CID 9303539
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
N-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide (CID 60556393) is 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide is O=C(NCc1cccc(COCc2ccccc2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is SEQLUFSNDKZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-26(24-16-23(29(31)32)11-12-25(24)28-13-4-5-14-28)27-17-21-9-6-10-22(15-21)19-33-18-20-7-2-1-3-8-20/h1-3,6-12,15-16H,4-5,13-14,17-19H2,(H,27,30).
What are the key properties of 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 60556393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).