1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea

C13H26N2O — CID 71876484

IUPAC1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea
SMILESCCN(CC1CC1)C(=O)NCCC(C)(C)C
InChIInChI=1S/C13H26N2O/c1-5-15(10-11-6-7-11)12(16)14-9-8-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyYLWHBHCBPJIASX-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.86
Rot. Bonds5

About 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea

1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea (PubChem CID 71876484) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea
PubChem CID71876484
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea
SMILESCCN(CC1CC1)C(=O)NCCC(C)(C)C
InChIInChI=1S/C13H26N2O/c1-5-15(10-11-6-7-11)12(16)14-9-8-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyYLWHBHCBPJIASX-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea?
The IUPAC name of 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea (CID 71876484) is 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea is CCN(CC1CC1)C(=O)NCCC(C)(C)C.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea?
The InChIKey is YLWHBHCBPJIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-5-15(10-11-6-7-11)12(16)14-9-8-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,16).
What are the key properties of 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea?
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea has a molecular weight of 226.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea is sourced from PubChem (CID 71876484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).