N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide

C18H17N3O3 — CID 54790308

IUPACN-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide
SMILESN#CCCN(CCc1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c19-12-6-13-20(14-11-15-7-2-1-3-8-15)18(22)16-9-4-5-10-17(16)21(23)24/h1-5,7-10H,6,11,13-14H2
InChIKeyCHSCKXYVIYJJBO-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.19
Rot. Bonds7

About N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide

N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide (PubChem CID 54790308) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide
PubChem CID54790308
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide
SMILESN#CCCN(CCc1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3/c19-12-6-13-20(14-11-15-7-2-1-3-8-15)18(22)16-9-4-5-10-17(16)21(23)24/h1-5,7-10H,6,11,13-14H2
InChIKeyCHSCKXYVIYJJBO-UHFFFAOYSA-N
XLogP3.19
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-amino-3-oxopropyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790194
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790334
N-(2-cyanoethyl)-N-(2-phenylethyl)-2-phenylmethoxybenzamide
CID 54790711
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
CID 103800309
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
3-[2,4-dinitro-N-(2-phenylethyl)anilino]propanenitrile
CID 54790474
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)propanamide
CID 82102572
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
N-(2-cyanoethyl)-N-(2-phenylethyl)-4-propan-2-yloxybenzamide
CID 54790398

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide (CID 54790308) is N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide is N#CCCN(CCc1ccccc1)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is CHSCKXYVIYJJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-12-6-13-20(14-11-15-7-2-1-3-8-15)18(22)16-9-4-5-10-17(16)21(23)24/h1-5,7-10H,6,11,13-14H2.
What are the key properties of N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide?
N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 323.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 54790308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).