N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide

C18H27N3O4 — CID 119620500

IUPACN-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide
SMILESO=C(CCOc1ccccc1[N+](=O)[O-])NCCNC1CCCCCC1
InChIInChI=1S/C18H27N3O4/c22-18(20-13-12-19-15-7-3-1-2-4-8-15)11-14-25-17-10-6-5-9-16(17)21(23)24/h5-6,9-10,15,19H,1-4,7-8,11-14H2,(H,20,22)
InChIKeyYMKMJESFKXAJPJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds9

About N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide

N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide (PubChem CID 119620500) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide
PubChem CID119620500
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide
SMILESO=C(CCOc1ccccc1[N+](=O)[O-])NCCNC1CCCCCC1
InChIInChI=1S/C18H27N3O4/c22-18(20-13-12-19-15-7-3-1-2-4-8-15)11-14-25-17-10-6-5-9-16(17)21(23)24/h5-6,9-10,15,19H,1-4,7-8,11-14H2,(H,20,22)
InChIKeyYMKMJESFKXAJPJ-UHFFFAOYSA-N
XLogP2.79
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
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

N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N-[2-(cycloheptylamino)ethyl]-3-phenoxypropanamide;hydrochloride
CID 119620109
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-(3-cyclohexyloxypropyl)-2-(2-nitrophenoxy)acetamide
CID 51222276
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
3-(2-nitrophenoxy)-N-piperidin-4-ylpropanamide
CID 119388489
3-(2-nitrophenoxy)-N-piperidin-3-ylpropanamide
CID 119427117
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-cyclopropyl-2-[methyl-[2-(2-nitrophenoxy)ethyl]amino]acetamide
CID 87013578

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide (CID 119620500) is N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide is O=C(CCOc1ccccc1[N+](=O)[O-])NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide?
The InChIKey is YMKMJESFKXAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c22-18(20-13-12-19-15-7-3-1-2-4-8-15)11-14-25-17-10-6-5-9-16(17)21(23)24/h5-6,9-10,15,19H,1-4,7-8,11-14H2,(H,20,22).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide?
N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide has a molecular weight of 349.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 119620500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).