N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide

C14H17N3O3 — CID 77058189

IUPACN-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESNCC(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C14H17N3O3/c15-9-13(11-4-5-11)16-14(18)8-3-10-1-6-12(7-2-10)17(19)20/h1-3,6-8,11,13H,4-5,9,15H2,(H,16,18)
InChIKeyRFUJMMANPJQGND-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.46
Rot. Bonds6

About N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide

N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 77058189) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID77058189
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESNCC(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C14H17N3O3/c15-9-13(11-4-5-11)16-14(18)8-3-10-1-6-12(7-2-10)17(19)20/h1-3,6-8,11,13H,4-5,9,15H2,(H,16,18)
InChIKeyRFUJMMANPJQGND-UHFFFAOYSA-N
XLogP1.46
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 65193675
N-(2-amino-1-cyclopentylethyl)-2-(4-nitrophenyl)acetamide
CID 106737533
N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119614376
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
N-[1-(aminomethyl)cyclopentyl]-3-(4-nitrophenyl)prop-2-enamide
CID 77011092
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
N-(2-amino-1-cyclohexylethyl)-4-(4-nitroanilino)butanamide
CID 119591165

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 77058189) is N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide is NCC(NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is RFUJMMANPJQGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-9-13(11-4-5-11)16-14(18)8-3-10-1-6-12(7-2-10)17(19)20/h1-3,6-8,11,13H,4-5,9,15H2,(H,16,18).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide?
N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 275.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 77058189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).