1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea

C13H25N3O — CID 122136634

IUPAC1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea
SMILESCCCCNC(=O)NC(C)C1=CCN(C)CC1
InChIInChI=1S/C13H25N3O/c1-4-5-8-14-13(17)15-11(2)12-6-9-16(3)10-7-12/h6,11H,4-5,7-10H2,1-3H3,(H2,14,15,17)
InChIKeyRBKGPSXOQYSEMV-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.74
Rot. Bonds5

About 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea

1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea (PubChem CID 122136634) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea
PubChem CID122136634
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea
SMILESCCCCNC(=O)NC(C)C1=CCN(C)CC1
InChIInChI=1S/C13H25N3O/c1-4-5-8-14-13(17)15-11(2)12-6-9-16(3)10-7-12/h6,11H,4-5,7-10H2,1-3H3,(H2,14,15,17)
InChIKeyRBKGPSXOQYSEMV-UHFFFAOYSA-N
XLogP1.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea (CID 122136634) is 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea is CCCCNC(=O)NC(C)C1=CCN(C)CC1.
What is the InChIKey of 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea?
The InChIKey is RBKGPSXOQYSEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-5-8-14-13(17)15-11(2)12-6-9-16(3)10-7-12/h6,11H,4-5,7-10H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea?
1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea has a molecular weight of 239.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]urea is sourced from PubChem (CID 122136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).