N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide

C14H22N4O3 — CID 82990107

IUPACN-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
SMILESCCCNCCNc1cc(C(=O)NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-3-7-15-8-9-17-12-10-11(14(19)16-4-2)5-6-13(12)18(20)21/h5-6,10,15,17H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyIFNCEKXNSVXCAX-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.76
Rot. Bonds9

About N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide

N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide (PubChem CID 82990107) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
PubChem CID82990107
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC NameN-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
SMILESCCCNCCNc1cc(C(=O)NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-3-7-15-8-9-17-12-10-11(14(19)16-4-2)5-6-13(12)18(20)21/h5-6,10,15,17H,3-4,7-9H2,1-2H3,(H,16,19)
InChIKeyIFNCEKXNSVXCAX-UHFFFAOYSA-N
XLogP1.76
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide?
The IUPAC name of N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide (CID 82990107) is N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide.
What is the SMILES notation for N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide?
The canonical SMILES for N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide is CCCNCCNc1cc(C(=O)NCC)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide?
The InChIKey is IFNCEKXNSVXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-7-15-8-9-17-12-10-11(14(19)16-4-2)5-6-13(12)18(20)21/h5-6,10,15,17H,3-4,7-9H2,1-2H3,(H,16,19).
What are the key properties of N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide?
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide has a molecular weight of 294.36 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide is sourced from PubChem (CID 82990107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).