1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea

C12H25N3O2 — CID 113321959

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea
SMILESCCC(C)N(C)CCNC(=O)NC1CCOC1
InChIInChI=1S/C12H25N3O2/c1-4-10(2)15(3)7-6-13-12(16)14-11-5-8-17-9-11/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyVVABDJGRXXJQML-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.80
Rot. Bonds6

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea (PubChem CID 113321959) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea
PubChem CID113321959
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea
SMILESCCC(C)N(C)CCNC(=O)NC1CCOC1
InChIInChI=1S/C12H25N3O2/c1-4-10(2)15(3)7-6-13-12(16)14-11-5-8-17-9-11/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyVVABDJGRXXJQML-UHFFFAOYSA-N
XLogP0.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea
CID 115758991
1-butyl-3-(oxolan-3-yl)urea
CID 115755742
N-[2-(oxolan-3-ylcarbamoylamino)ethyl]acetamide
CID 115759237
1-(4-aminopentyl)-3-(oxolan-3-yl)urea
CID 106125032
1-(5-amino-4-methylpentyl)-3-(oxolan-3-yl)urea
CID 106153750
1-butan-2-yl-1-ethyl-3-(oxolan-3-yl)urea
CID 116654204
1-(oxolan-3-yl)-3-(3-propoxypropyl)urea
CID 116657253
1-(oxolan-3-yl)-3-(2,3,3-trimethylbutyl)urea
CID 115759088
(2S)-N-[2-[[(2R)-butan-2-yl]-methylamino]ethyl]oxolane-2-carboxamide
CID 95167848
N'-butan-2-yl-N'-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 115685568
1-hexan-3-yl-3-(oxolan-3-yl)urea
CID 115759008
1-[2-(2-methylprop-2-enoxy)ethyl]-3-(oxolan-3-yl)urea
CID 115759183

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea (CID 113321959) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea is CCC(C)N(C)CCNC(=O)NC1CCOC1.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea?
The InChIKey is VVABDJGRXXJQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-4-10(2)15(3)7-6-13-12(16)14-11-5-8-17-9-11/h10-11H,4-9H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea has a molecular weight of 243.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 113321959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).