3-[3-(dimethylamino)butyl]-1,1-dimethylurea

C9H21N3O — CID 44570098

IUPAC3-[3-(dimethylamino)butyl]-1,1-dimethylurea
SMILESCC(CCNC(=O)N(C)C)N(C)C
InChIInChI=1S/C9H21N3O/c1-8(11(2)3)6-7-10-9(13)12(4)5/h8H,6-7H2,1-5H3,(H,10,13)
InChIKeyAFIPYFBOMRKAPT-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.60
Rot. Bonds4

About 3-[3-(dimethylamino)butyl]-1,1-dimethylurea

3-[3-(dimethylamino)butyl]-1,1-dimethylurea (PubChem CID 44570098) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[3-(dimethylamino)butyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-(dimethylamino)butyl]-1,1-dimethylurea
PubChem CID44570098
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-[3-(dimethylamino)butyl]-1,1-dimethylurea
SMILESCC(CCNC(=O)N(C)C)N(C)C
InChIInChI=1S/C9H21N3O/c1-8(11(2)3)6-7-10-9(13)12(4)5/h8H,6-7H2,1-5H3,(H,10,13)
InChIKeyAFIPYFBOMRKAPT-UHFFFAOYSA-N
XLogP0.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)butyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-(dimethylamino)butyl]-1,1-dimethylurea (CID 44570098) is 3-[3-(dimethylamino)butyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-(dimethylamino)butyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-(dimethylamino)butyl]-1,1-dimethylurea is CC(CCNC(=O)N(C)C)N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)butyl]-1,1-dimethylurea?
The InChIKey is AFIPYFBOMRKAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-8(11(2)3)6-7-10-9(13)12(4)5/h8H,6-7H2,1-5H3,(H,10,13).
What are the key properties of 3-[3-(dimethylamino)butyl]-1,1-dimethylurea?
3-[3-(dimethylamino)butyl]-1,1-dimethylurea has a molecular weight of 187.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)butyl]-1,1-dimethylurea is sourced from PubChem (CID 44570098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).