3-butan-2-yl-1,1-bis(2-methylpropyl)urea

C13H28N2O — CID 45366563

IUPAC3-butan-2-yl-1,1-bis(2-methylpropyl)urea
SMILESCCC(C)NC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H28N2O/c1-7-12(6)14-13(16)15(8-10(2)3)9-11(4)5/h10-12H,7-9H2,1-6H3,(H,14,16)
InChIKeyCIVZHOVZDIFOIA-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.11
Rot. Bonds6

About 3-butan-2-yl-1,1-bis(2-methylpropyl)urea

3-butan-2-yl-1,1-bis(2-methylpropyl)urea (PubChem CID 45366563) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-butan-2-yl-1,1-bis(2-methylpropyl)urea.

Molecular Properties

Compound Name3-butan-2-yl-1,1-bis(2-methylpropyl)urea
PubChem CID45366563
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-butan-2-yl-1,1-bis(2-methylpropyl)urea
SMILESCCC(C)NC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H28N2O/c1-7-12(6)14-13(16)15(8-10(2)3)9-11(4)5/h10-12H,7-9H2,1-6H3,(H,14,16)
InChIKeyCIVZHOVZDIFOIA-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-butan-2-yl-1,1-dipropylurea
CID 17217773
3-methyl-1,1-bis(2-methylpropyl)urea
CID 15539164
2-[4-ethylsulfanylbutan-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 113364191
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65290123
1-ethyl-3-methyl-1-(2-methylpropyl)urea
CID 59108349
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
N,N,N',N'-tetrakis(2-methylpropyl)oxamide
CID 4523531
N-butan-2-ylcarbamoyl iodide
CID 118554163
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
2-[[(3-ethoxy-2-hydroxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 174371592
3-[bis(2-methylpropyl)carbamoylamino]propanoic acid
CID 61378500

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,1-bis(2-methylpropyl)urea?
The IUPAC name of 3-butan-2-yl-1,1-bis(2-methylpropyl)urea (CID 45366563) is 3-butan-2-yl-1,1-bis(2-methylpropyl)urea.
What is the SMILES notation for 3-butan-2-yl-1,1-bis(2-methylpropyl)urea?
The canonical SMILES for 3-butan-2-yl-1,1-bis(2-methylpropyl)urea is CCC(C)NC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-butan-2-yl-1,1-bis(2-methylpropyl)urea?
The InChIKey is CIVZHOVZDIFOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-7-12(6)14-13(16)15(8-10(2)3)9-11(4)5/h10-12H,7-9H2,1-6H3,(H,14,16).
What are the key properties of 3-butan-2-yl-1,1-bis(2-methylpropyl)urea?
3-butan-2-yl-1,1-bis(2-methylpropyl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,1-bis(2-methylpropyl)urea is sourced from PubChem (CID 45366563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).