N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide

C18H18F2IN3O3 — CID 60622808

IUPACN-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide
SMILESCN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C18H18F2IN3O3/c1-22(2)7-8-23(11-12-3-6-15(19)16(20)9-12)18(25)14-5-4-13(24(26)27)10-17(14)21/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyBHJWUFWICYGVJO-UHFFFAOYSA-N
MW489.26 g/mol
LogP3.68
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide

N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide (PubChem CID 60622808) has the molecular formula C18H18F2IN3O3 and a molecular weight of 489.26 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide
PubChem CID60622808
Molecular FormulaC18H18F2IN3O3
Molecular Weight489.26 g/mol
Exact Mass489.04
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide
SMILESCN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C18H18F2IN3O3/c1-22(2)7-8-23(11-12-3-6-15(19)16(20)9-12)18(25)14-5-4-13(24(26)27)10-17(14)21/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyBHJWUFWICYGVJO-UHFFFAOYSA-N
XLogP3.68
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 166428357
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide
CID 60598595
2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
CID 103802814
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95334225
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
CID 68813120
ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate
CID 60619891
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide (CID 60622808) is N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide is CN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide?
The InChIKey is BHJWUFWICYGVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2IN3O3/c1-22(2)7-8-23(11-12-3-6-15(19)16(20)9-12)18(25)14-5-4-13(24(26)27)10-17(14)21/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide?
N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide has a molecular weight of 489.26 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide is sourced from PubChem (CID 60622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).