1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea

C16H33N3O — CID 54094704

IUPAC1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea
SMILESCCCCN(C)CN(CC)C(=O)N(C)CCC=C(C)C
InChIInChI=1S/C16H33N3O/c1-7-9-12-17(5)14-19(8-2)16(20)18(6)13-10-11-15(3)4/h11H,7-10,12-14H2,1-6H3
InChIKeyMWHSNPHVSDYVSD-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.41
Rot. Bonds9

About 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea

1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea (PubChem CID 54094704) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea.

Molecular Properties

Compound Name1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea
PubChem CID54094704
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea
SMILESCCCCN(C)CN(CC)C(=O)N(C)CCC=C(C)C
InChIInChI=1S/C16H33N3O/c1-7-9-12-17(5)14-19(8-2)16(20)18(6)13-10-11-15(3)4/h11H,7-10,12-14H2,1-6H3
InChIKeyMWHSNPHVSDYVSD-UHFFFAOYSA-N
XLogP3.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea?
The IUPAC name of 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea (CID 54094704) is 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea.
What is the SMILES notation for 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea?
The canonical SMILES for 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea is CCCCN(C)CN(CC)C(=O)N(C)CCC=C(C)C.
What is the InChIKey of 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea?
The InChIKey is MWHSNPHVSDYVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-7-9-12-17(5)14-19(8-2)16(20)18(6)13-10-11-15(3)4/h11H,7-10,12-14H2,1-6H3.
What are the key properties of 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea?
1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea has a molecular weight of 283.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[butyl(methyl)amino]methyl]-1-ethyl-3-methyl-3-(4-methylpent-3-enyl)urea is sourced from PubChem (CID 54094704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).