3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea

C16H25N3O — CID 107400737

IUPAC3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
SMILESCCN(CC1CCC1)C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C16H25N3O/c1-3-19(11-13-5-4-6-13)16(20)18-15-9-7-14(8-10-15)12(2)17/h7-10,12-13H,3-6,11,17H2,1-2H3,(H,18,20)
InChIKeyJXOSYOBUBMEXJW-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.36
Rot. Bonds5

About 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea

3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea (PubChem CID 107400737) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
PubChem CID107400737
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
SMILESCCN(CC1CCC1)C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C16H25N3O/c1-3-19(11-13-5-4-6-13)16(20)18-15-9-7-14(8-10-15)12(2)17/h7-10,12-13H,3-6,11,17H2,1-2H3,(H,18,20)
InChIKeyJXOSYOBUBMEXJW-UHFFFAOYSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea (CID 107400737) is 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea is CCN(CC1CCC1)C(=O)Nc1ccc(C(C)N)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea?
The InChIKey is JXOSYOBUBMEXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-19(11-13-5-4-6-13)16(20)18-15-9-7-14(8-10-15)12(2)17/h7-10,12-13H,3-6,11,17H2,1-2H3,(H,18,20).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea?
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea has a molecular weight of 275.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea is sourced from PubChem (CID 107400737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).