N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide

C19H22FN3O4 — CID 47794433

IUPACN-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(CCN(C)C)Cc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O4/c1-21(2)10-11-22(13-15-6-4-5-7-16(15)20)19(24)14-8-9-18(27-3)17(12-14)23(25)26/h4-9,12H,10-11,13H2,1-3H3
InChIKeyICSWSROXCVTMSK-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.95
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 47794433) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide
PubChem CID47794433
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(CCN(C)C)Cc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22FN3O4/c1-21(2)10-11-22(13-15-6-4-5-7-16(15)20)19(24)14-8-9-18(27-3)17(12-14)23(25)26/h4-9,12H,10-11,13H2,1-3H3
InChIKeyICSWSROXCVTMSK-UHFFFAOYSA-N
XLogP2.95
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.95
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

2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
4-methoxy-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 17438424
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60559227
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
N-benzyl-N-cyclopropyl-4-methoxy-3-nitrobenzamide
CID 25486643

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide (CID 47794433) is N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)N(CCN(C)C)Cc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ICSWSROXCVTMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-21(2)10-11-22(13-15-6-4-5-7-16(15)20)19(24)14-8-9-18(27-3)17(12-14)23(25)26/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 375.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 47794433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).