1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea

C14H20N6O — CID 118775499

IUPAC1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea
SMILESCN(CCCNC(=O)Nc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C14H20N6O/c1-19(12-7-4-3-5-8-12)10-6-9-15-14(21)16-13-11-20(2)18-17-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,15,16,21)
InChIKeyLAUVVCITSPCBBI-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.46
Rot. Bonds6

About 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea

1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea (PubChem CID 118775499) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea
PubChem CID118775499
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea
SMILESCN(CCCNC(=O)Nc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C14H20N6O/c1-19(12-7-4-3-5-8-12)10-6-9-15-14(21)16-13-11-20(2)18-17-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,15,16,21)
InChIKeyLAUVVCITSPCBBI-UHFFFAOYSA-N
XLogP1.46
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea (CID 118775499) is 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea is CN(CCCNC(=O)Nc1cn(C)nn1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea?
The InChIKey is LAUVVCITSPCBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-19(12-7-4-3-5-8-12)10-6-9-15-14(21)16-13-11-20(2)18-17-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,15,16,21).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea?
1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea has a molecular weight of 288.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-(1-methyltriazol-4-yl)urea is sourced from PubChem (CID 118775499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).