N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide

C16H19N3O3 — CID 95333980

IUPACN-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide
SMILESC[C@@H](C1CC1)N(CCC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O3/c1-12(14-5-6-14)18(10-2-9-17)16(20)11-13-3-7-15(8-4-13)19(21)22/h3-4,7-8,12,14H,2,5-6,10-11H2,1H3/t12-/m0/s1
InChIKeyGNULRGSPQOELKR-LBPRGKRZSA-N
MW301.35 g/mol
LogP2.68
Rot. Bonds7

About N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide

N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 95333980) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide
PubChem CID95333980
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide
SMILESC[C@@H](C1CC1)N(CCC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O3/c1-12(14-5-6-14)18(10-2-9-17)16(20)11-13-3-7-15(8-4-13)19(21)22/h3-4,7-8,12,14H,2,5-6,10-11H2,1H3/t12-/m0/s1
InChIKeyGNULRGSPQOELKR-LBPRGKRZSA-N
XLogP2.68
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.68
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'}

Analyze N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
N-cyclohexyl-N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 71897935
N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide
CID 71853212
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
2-(4-nitrophenyl)-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119825202
N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 14632710
N-methyl-2-(4-nitrophenyl)-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878015
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide (CID 95333980) is N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide is C[C@@H](C1CC1)N(CCC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is GNULRGSPQOELKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(14-5-6-14)18(10-2-9-17)16(20)11-13-3-7-15(8-4-13)19(21)22/h3-4,7-8,12,14H,2,5-6,10-11H2,1H3/t12-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide?
N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 301.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[(1S)-1-cyclopropylethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 95333980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).