3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea

C14H27N3O — CID 103277021

IUPAC3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCC1=CC(C)CC(CNCCNC(=O)N(C)C)C1
InChIInChI=1S/C14H27N3O/c1-11-7-12(2)9-13(8-11)10-15-5-6-16-14(18)17(3)4/h7,11,13,15H,5-6,8-10H2,1-4H3,(H,16,18)
InChIKeyWBCQPPHJDXBPOF-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.84
Rot. Bonds5

About 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 103277021) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID103277021
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea
SMILESCC1=CC(C)CC(CNCCNC(=O)N(C)C)C1
InChIInChI=1S/C14H27N3O/c1-11-7-12(2)9-13(8-11)10-15-5-6-16-14(18)17(3)4/h7,11,13,15H,5-6,8-10H2,1-4H3,(H,16,18)
InChIKeyWBCQPPHJDXBPOF-UHFFFAOYSA-N
XLogP1.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.84
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 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea (CID 103277021) is 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea is CC1=CC(C)CC(CNCCNC(=O)N(C)C)C1.
What is the InChIKey of 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is WBCQPPHJDXBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-11-7-12(2)9-13(8-11)10-15-5-6-16-14(18)17(3)4/h7,11,13,15H,5-6,8-10H2,1-4H3,(H,16,18).
What are the key properties of 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 253.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 103277021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).