3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea

C14H19N3O — CID 79162677

IUPAC3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc(C#CCN)ccc1C
InChIInChI=1S/C14H19N3O/c1-4-17(3)14(18)16-13-10-12(6-5-9-15)8-7-11(13)2/h7-8,10H,4,9,15H2,1-3H3,(H,16,18)
InChIKeyJDMADXFJEJKRFL-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.79
Rot. Bonds2

About 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea (PubChem CID 79162677) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
PubChem CID79162677
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc(C#CCN)ccc1C
InChIInChI=1S/C14H19N3O/c1-4-17(3)14(18)16-13-10-12(6-5-9-15)8-7-11(13)2/h7-8,10H,4,9,15H2,1-3H3,(H,16,18)
InChIKeyJDMADXFJEJKRFL-UHFFFAOYSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
CID 60814231
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 60815224
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 61454068
3-(5-cyano-2-methylphenyl)-1,1-diethylurea
CID 78983855
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
3-(4-amino-2-methylphenyl)-1-ethyl-1-methylurea
CID 79152927

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea (CID 79162677) is 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1cc(C#CCN)ccc1C.
What is the InChIKey of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea?
The InChIKey is JDMADXFJEJKRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-17(3)14(18)16-13-10-12(6-5-9-15)8-7-11(13)2/h7-8,10H,4,9,15H2,1-3H3,(H,16,18).
What are the key properties of 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea?
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea has a molecular weight of 245.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 79162677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).