2-[1-(3-nitrophenyl)ethylamino]ethylurea

C11H16N4O3 — CID 83110972

IUPAC2-[1-(3-nitrophenyl)ethylamino]ethylurea
SMILESCC(NCCNC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O3/c1-8(13-5-6-14-11(12)16)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13H,5-6H2,1H3,(H3,12,14,16)
InChIKeyOBTXTHCMWCEODO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.91
Rot. Bonds6

About 2-[1-(3-nitrophenyl)ethylamino]ethylurea

2-[1-(3-nitrophenyl)ethylamino]ethylurea (PubChem CID 83110972) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[1-(3-nitrophenyl)ethylamino]ethylurea.

Molecular Properties

Compound Name2-[1-(3-nitrophenyl)ethylamino]ethylurea
PubChem CID83110972
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[1-(3-nitrophenyl)ethylamino]ethylurea
SMILESCC(NCCNC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O3/c1-8(13-5-6-14-11(12)16)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13H,5-6H2,1H3,(H3,12,14,16)
InChIKeyOBTXTHCMWCEODO-UHFFFAOYSA-N
XLogP0.91
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[2-[1-(3-nitrophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115574213
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrophenyl)ethylamino]ethylurea?
The IUPAC name of 2-[1-(3-nitrophenyl)ethylamino]ethylurea (CID 83110972) is 2-[1-(3-nitrophenyl)ethylamino]ethylurea.
What is the SMILES notation for 2-[1-(3-nitrophenyl)ethylamino]ethylurea?
The canonical SMILES for 2-[1-(3-nitrophenyl)ethylamino]ethylurea is CC(NCCNC(N)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3-nitrophenyl)ethylamino]ethylurea?
The InChIKey is OBTXTHCMWCEODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(13-5-6-14-11(12)16)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13H,5-6H2,1H3,(H3,12,14,16).
What are the key properties of 2-[1-(3-nitrophenyl)ethylamino]ethylurea?
2-[1-(3-nitrophenyl)ethylamino]ethylurea has a molecular weight of 252.27 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrophenyl)ethylamino]ethylurea is sourced from PubChem (CID 83110972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).