N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C21H24FN3O4 — CID 31326875

IUPACN-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN3O4/c1-3-23(14-15-6-9-20(29-2)17(22)12-15)21(26)16-7-8-18(19(13-16)25(27)28)24-10-4-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
InChIKeyCQVUOXHWEKWWPM-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.01
Rot. Bonds7

About N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 31326875) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID31326875
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN3O4/c1-3-23(14-15-6-9-20(29-2)17(22)12-15)21(26)16-7-8-18(19(13-16)25(27)28)24-10-4-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
InChIKeyCQVUOXHWEKWWPM-UHFFFAOYSA-N
XLogP4.01
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
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

4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43016049
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 18192698
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271
N-(2-methoxyethyl)-3-nitro-4-piperidin-1-yl-N-(thiophen-2-ylmethyl)benzamide
CID 18121936
4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18121935
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37429795
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 31326875) is N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is CQVUOXHWEKWWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-3-23(14-15-6-9-20(29-2)17(22)12-15)21(26)16-7-8-18(19(13-16)25(27)28)24-10-4-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 401.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 31326875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).