N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide

C20H20N4O4 — CID 55594586

IUPACN-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4/c1-2-10-23(14-16-8-6-15(12-21)7-9-16)19(25)13-22-20(26)17-4-3-5-18(11-17)24(27)28/h3-9,11H,2,10,13-14H2,1H3,(H,22,26)
InChIKeyDXONKYQRVBXBLN-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.64
Rot. Bonds8

About N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55594586) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID55594586
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4/c1-2-10-23(14-16-8-6-15(12-21)7-9-16)19(25)13-22-20(26)17-4-3-5-18(11-17)24(27)28/h3-9,11H,2,10,13-14H2,1H3,(H,22,26)
InChIKeyDXONKYQRVBXBLN-UHFFFAOYSA-N
XLogP2.64
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757
5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 55831026
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24546450
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
3-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-N-propylpropanamide
CID 46906450
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55725992
N-(dibenzylcarbamothioyl)-3-nitrobenzamide
CID 2295529

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide (CID 55594586) is N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide is CCCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is DXONKYQRVBXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-10-23(14-16-8-6-15(12-21)7-9-16)19(25)13-22-20(26)17-4-3-5-18(11-17)24(27)28/h3-9,11H,2,10,13-14H2,1H3,(H,22,26).
What are the key properties of N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 380.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55594586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).