3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea

C12H27N3O — CID 103188292

IUPAC3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea
SMILESCCN(C(=O)NC(C)(C)C)C(C)CN(C)C
InChIInChI=1S/C12H27N3O/c1-8-15(10(2)9-14(6)7)11(16)13-12(3,4)5/h10H,8-9H2,1-7H3,(H,13,16)
InChIKeyAGRGGQXCKSFWOU-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.77
Rot. Bonds4

About 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea

3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea (PubChem CID 103188292) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea
PubChem CID103188292
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea
SMILESCCN(C(=O)NC(C)(C)C)C(C)CN(C)C
InChIInChI=1S/C12H27N3O/c1-8-15(10(2)9-14(6)7)11(16)13-12(3,4)5/h10H,8-9H2,1-7H3,(H,13,16)
InChIKeyAGRGGQXCKSFWOU-UHFFFAOYSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea?
The IUPAC name of 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea (CID 103188292) is 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea.
What is the SMILES notation for 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea?
The canonical SMILES for 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea is CCN(C(=O)NC(C)(C)C)C(C)CN(C)C.
What is the InChIKey of 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea?
The InChIKey is AGRGGQXCKSFWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-8-15(10(2)9-14(6)7)11(16)13-12(3,4)5/h10H,8-9H2,1-7H3,(H,13,16).
What are the key properties of 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea?
3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea has a molecular weight of 229.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[1-(dimethylamino)propan-2-yl]-1-ethylurea is sourced from PubChem (CID 103188292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).