1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea

C11H16N4O3 — CID 43602363

IUPAC1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
SMILESCNCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N4O3/c1-12-7-2-8-13-11(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,12H,2,7-8H2,1H3,(H2,13,14,16)
InChIKeyZZMQPKVGSGOHCF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.33
Rot. Bonds6

About 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea

1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea (PubChem CID 43602363) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
PubChem CID43602363
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
SMILESCNCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N4O3/c1-12-7-2-8-13-11(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,12H,2,7-8H2,1H3,(H2,13,14,16)
InChIKeyZZMQPKVGSGOHCF-UHFFFAOYSA-N
XLogP1.33
TPSA96.30 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 ≤ 51.33
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

1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
CID 141077203
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea (CID 43602363) is 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea is CNCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea?
The InChIKey is ZZMQPKVGSGOHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-12-7-2-8-13-11(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,12H,2,7-8H2,1H3,(H2,13,14,16).
What are the key properties of 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea?
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea has a molecular weight of 252.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 43602363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).