N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide

C18H29N3O4 — CID 84553927

IUPACN-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
SMILESCCN(CC)CCCCNC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H29N3O4/c1-3-20(4-2)14-8-7-13-19-18(22)12-9-15-25-17-11-6-5-10-16(17)21(23)24/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3,(H,19,22)
InChIKeyVDPPMRDWCCPDKP-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.99
Rot. Bonds13

About N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide

N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide (PubChem CID 84553927) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
PubChem CID84553927
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC NameN-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide
SMILESCCN(CC)CCCCNC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H29N3O4/c1-3-20(4-2)14-8-7-13-19-18(22)12-9-15-25-17-11-6-5-10-16(17)21(23)24/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3,(H,19,22)
InChIKeyVDPPMRDWCCPDKP-UHFFFAOYSA-N
XLogP2.99
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
N-(2-aminoethyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119384068
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
N-[2-(methylamino)ethyl]-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119502504
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
CID 106843022
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide (CID 84553927) is N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide is CCN(CC)CCCCNC(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide?
The InChIKey is VDPPMRDWCCPDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-3-20(4-2)14-8-7-13-19-18(22)12-9-15-25-17-11-6-5-10-16(17)21(23)24/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3,(H,19,22).
What are the key properties of N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide?
N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide has a molecular weight of 351.45 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)butyl]-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84553927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).