N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide

C19H21ClN4O4 — CID 46521821

IUPACN-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(C)C(CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C19H21ClN4O4/c1-23(2)17(15-8-3-4-9-16(15)20)11-21-18(25)12-22-19(26)13-6-5-7-14(10-13)24(27)28/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWVTKLYVSPBSDKP-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.40
Rot. Bonds8

About N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 46521821) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID46521821
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC NameN-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(C)C(CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C19H21ClN4O4/c1-23(2)17(15-8-3-4-9-16(15)20)11-21-18(25)12-22-19(26)13-6-5-7-14(10-13)24(27)28/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWVTKLYVSPBSDKP-UHFFFAOYSA-N
XLogP2.40
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
CID 46654579
N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55351916
N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112763889
3-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 30827387
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
N-[2-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 43019801
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 46521821) is N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide is CN(C)C(CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is WVTKLYVSPBSDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-23(2)17(15-8-3-4-9-16(15)20)11-21-18(25)12-22-19(26)13-6-5-7-14(10-13)24(27)28/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 404.85 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 46521821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).