1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one

C21H42N4O2 — CID 144644430

IUPAC1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one
SMILESCCCCN(C)C(N)=O.CCCNCCCC1CC/C(=C\N(C)C)C(=O)C1
InChIInChI=1S/C15H28N2O.C6H14N2O/c1-4-9-16-10-5-6-13-7-8-14(12-17(2)3)15(18)11-13;1-3-4-5-8(2)6(7)9/h12-13,16H,4-11H2,1-3H3;3-5H2,1-2H3,(H2,7,9)/b14-12+;
InChIKeyNRESPMZIDHSHLJ-UNGNXWFZSA-N
MW382.59 g/mol
LogP3.38
Rot. Bonds10

About 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one

1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one (PubChem CID 144644430) has the molecular formula C21H42N4O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one.

Molecular Properties

Compound Name1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one
PubChem CID144644430
Molecular FormulaC21H42N4O2
Molecular Weight382.59 g/mol
Exact Mass382.33
IUPAC Name1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one
SMILESCCCCN(C)C(N)=O.CCCNCCCC1CC/C(=C\N(C)C)C(=O)C1
InChIInChI=1S/C15H28N2O.C6H14N2O/c1-4-9-16-10-5-6-13-7-8-14(12-17(2)3)15(18)11-13;1-3-4-5-8(2)6(7)9/h12-13,16H,4-11H2,1-3H3;3-5H2,1-2H3,(H2,7,9)/b14-12+;
InChIKeyNRESPMZIDHSHLJ-UNGNXWFZSA-N
XLogP3.38
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one?
The IUPAC name of 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one (CID 144644430) is 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one.
What is the SMILES notation for 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one?
The canonical SMILES for 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one is CCCCN(C)C(N)=O.CCCNCCCC1CC/C(=C\N(C)C)C(=O)C1.
What is the InChIKey of 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one?
The InChIKey is NRESPMZIDHSHLJ-UNGNXWFZSA-N. The full InChI is InChI=1S/C15H28N2O.C6H14N2O/c1-4-9-16-10-5-6-13-7-8-14(12-17(2)3)15(18)11-13;1-3-4-5-8(2)6(7)9/h12-13,16H,4-11H2,1-3H3;3-5H2,1-2H3,(H2,7,9)/b14-12+;.
What are the key properties of 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one?
1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one has a molecular weight of 382.59 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylurea;(2E)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one is sourced from PubChem (CID 144644430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).