N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C26H27N3O5 — CID 55381550

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C26H27N3O5/c1-33-25-15-20(9-12-24(25)34-18-19-7-3-2-4-8-19)17-27-26(30)21-10-11-22(23(16-21)29(31)32)28-13-5-6-14-28/h2-4,7-12,15-16H,5-6,13-14,17-18H2,1H3,(H,27,30)
InChIKeyLNEHINJJSWFYMF-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.71
Rot. Bonds9

About N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55381550) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55381550
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C26H27N3O5/c1-33-25-15-20(9-12-24(25)34-18-19-7-3-2-4-8-19)17-27-26(30)21-10-11-22(23(16-21)29(31)32)28-13-5-6-14-28/h2-4,7-12,15-16H,5-6,13-14,17-18H2,1H3,(H,27,30)
InChIKeyLNEHINJJSWFYMF-UHFFFAOYSA-N
XLogP4.71
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-fluoro-4-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 8756994
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271
3-fluoro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55381483
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55381550) is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1cc(CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is LNEHINJJSWFYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-33-25-15-20(9-12-24(25)34-18-19-7-3-2-4-8-19)17-27-26(30)21-10-11-22(23(16-21)29(31)32)28-13-5-6-14-28/h2-4,7-12,15-16H,5-6,13-14,17-18H2,1H3,(H,27,30).
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 461.52 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55381550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).