4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide

C20H16N4O3 — CID 9107631

IUPAC4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
SMILESN#CCCNc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O3/c21-10-3-11-22-18-9-7-16(13-19(18)24(26)27)20(25)23-17-8-6-14-4-1-2-5-15(14)12-17/h1-2,4-9,12-13,22H,3,11H2,(H,23,25)
InChIKeyPBXDSVKDBWTNIR-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.33
Rot. Bonds6

About 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide

4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide (PubChem CID 9107631) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
PubChem CID9107631
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
SMILESN#CCCNc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O3/c21-10-3-11-22-18-9-7-16(13-19(18)24(26)27)20(25)23-17-8-6-14-4-1-2-5-15(14)12-17/h1-2,4-9,12-13,22H,3,11H2,(H,23,25)
InChIKeyPBXDSVKDBWTNIR-UHFFFAOYSA-N
XLogP4.33
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
CID 9187125
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
CID 24674135
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
4-[bis(2-methoxyethyl)amino]-N-naphthalen-2-yl-3-nitrobenzamide
CID 9280833
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
CID 7327095
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide?
The IUPAC name of 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide (CID 9107631) is 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide.
What is the SMILES notation for 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide?
The canonical SMILES for 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide is N#CCCNc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide?
The InChIKey is PBXDSVKDBWTNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c21-10-3-11-22-18-9-7-16(13-19(18)24(26)27)20(25)23-17-8-6-14-4-1-2-5-15(14)12-17/h1-2,4-9,12-13,22H,3,11H2,(H,23,25).
What are the key properties of 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide?
4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide has a molecular weight of 360.37 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide is sourced from PubChem (CID 9107631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).