1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C17H26N6O — CID 51084705

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCCc1ccc(N(C)C)cc1)c1nncn1C
InChIInChI=1S/C17H26N6O/c1-13(16-21-19-12-23(16)4)20-17(24)18-11-5-6-14-7-9-15(10-8-14)22(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,18,20,24)
InChIKeyVLLOTYFIPPGVPJ-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.87
Rot. Bonds7

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 51084705) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID51084705
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NCCCc1ccc(N(C)C)cc1)c1nncn1C
InChIInChI=1S/C17H26N6O/c1-13(16-21-19-12-23(16)4)20-17(24)18-11-5-6-14-7-9-15(10-8-14)22(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,18,20,24)
InChIKeyVLLOTYFIPPGVPJ-UHFFFAOYSA-N
XLogP1.87
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95573499
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119868
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95192101
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 167846028
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-propylbenzamide
CID 47403301
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 62118708
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(4-propoxyphenyl)methyl]urea
CID 51084332

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 51084705) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NCCCc1ccc(N(C)C)cc1)c1nncn1C.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is VLLOTYFIPPGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-13(16-21-19-12-23(16)4)20-17(24)18-11-5-6-14-7-9-15(10-8-14)22(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,18,20,24).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 330.44 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 51084705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).