N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide

C13H17N3O4 — CID 104783824

IUPACN-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NC(CN)C1CC1
InChIInChI=1S/C13H17N3O4/c1-20-12-6-9(16(18)19)4-5-10(12)13(17)15-11(7-14)8-2-3-8/h4-6,8,11H,2-3,7,14H2,1H3,(H,15,17)
InChIKeyYPDOWFNXLJXURO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.07
Rot. Bonds6

About N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide

N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide (PubChem CID 104783824) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
PubChem CID104783824
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NC(CN)C1CC1
InChIInChI=1S/C13H17N3O4/c1-20-12-6-9(16(18)19)4-5-10(12)13(17)15-11(7-14)8-2-3-8/h4-6,8,11H,2-3,7,14H2,1H3,(H,15,17)
InChIKeyYPDOWFNXLJXURO-UHFFFAOYSA-N
XLogP1.07
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
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-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922
N-(2-amino-1-cyclopropylethyl)-2,4-dimethoxybenzamide;hydrochloride
CID 119614737
N-(2-amino-1-cyclopropylethyl)-4-chloro-2-methoxybenzamide;hydrochloride
CID 119617277
N-(2-amino-1-cyclopropylethyl)-2-methoxybenzamide
CID 65188794
N-(2-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
N-(2-amino-1-cyclopentylethyl)-4-chloro-2-methoxybenzamide
CID 106737554
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119614376
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
N-(2-amino-1-cyclopropylethyl)-2-nitrobenzamide
CID 65188581

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide (CID 104783824) is N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NC(CN)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide?
The InChIKey is YPDOWFNXLJXURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12-6-9(16(18)19)4-5-10(12)13(17)15-11(7-14)8-2-3-8/h4-6,8,11H,2-3,7,14H2,1H3,(H,15,17).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide?
N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).