(2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen

C18H38N4O2 — CID 144644464

IUPAC(2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen
SMILESCCCNCCC[C@H]1CC/C(=C\N(C)C)C(=O)C1.CN(C)C(N)=O.[H][H]
InChIInChI=1S/C15H28N2O.C3H8N2O.H2/c1-4-9-16-10-5-6-13-7-8-14(12-17(2)3)15(18)11-13;1-5(2)3(4)6;/h12-13,16H,4-11H2,1-3H3;1-2H3,(H2,4,6);1H/b14-12+;;/t13-;;/m0../s1
InChIKeyFIMLEYGFSBAPFD-WODXWSKYSA-N
MW342.53 g/mol
LogP2.45
Rot. Bonds7

About (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen

(2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen (PubChem CID 144644464) has the molecular formula C18H38N4O2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen.

Molecular Properties

Compound Name(2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen
PubChem CID144644464
Molecular FormulaC18H38N4O2
Molecular Weight342.53 g/mol
Exact Mass342.30
IUPAC Name(2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen
SMILESCCCNCCC[C@H]1CC/C(=C\N(C)C)C(=O)C1.CN(C)C(N)=O.[H][H]
InChIInChI=1S/C15H28N2O.C3H8N2O.H2/c1-4-9-16-10-5-6-13-7-8-14(12-17(2)3)15(18)11-13;1-5(2)3(4)6;/h12-13,16H,4-11H2,1-3H3;1-2H3,(H2,4,6);1H/b14-12+;;/t13-;;/m0../s1
InChIKeyFIMLEYGFSBAPFD-WODXWSKYSA-N
XLogP2.45
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 52.45
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 (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen?
The IUPAC name of (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen (CID 144644464) is (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen.
What is the SMILES notation for (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen?
The canonical SMILES for (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen is CCCNCCC[C@H]1CC/C(=C\N(C)C)C(=O)C1.CN(C)C(N)=O.[H][H].
What is the InChIKey of (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen?
The InChIKey is FIMLEYGFSBAPFD-WODXWSKYSA-N. The full InChI is InChI=1S/C15H28N2O.C3H8N2O.H2/c1-4-9-16-10-5-6-13-7-8-14(12-17(2)3)15(18)11-13;1-5(2)3(4)6;/h12-13,16H,4-11H2,1-3H3;1-2H3,(H2,4,6);1H/b14-12+;;/t13-;;/m0../s1.
What are the key properties of (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen?
(2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen has a molecular weight of 342.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-(dimethylaminomethylidene)-5-[3-(propylamino)propyl]cyclohexan-1-one;1,1-dimethylurea;molecular hydrogen is sourced from PubChem (CID 144644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).