1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C14H28N2O2 — CID 111618934

IUPAC1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCC(CCC(C)(C)C)NC(=O)NCC1(CO)CC1
InChIInChI=1S/C14H28N2O2/c1-11(5-6-13(2,3)4)16-12(18)15-9-14(10-17)7-8-14/h11,17H,5-10H2,1-4H3,(H2,15,16,18)
InChIKeyXVRZXKRPPAONDB-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.27
Rot. Bonds6

About 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618934) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618934
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCC(CCC(C)(C)C)NC(=O)NCC1(CO)CC1
InChIInChI=1S/C14H28N2O2/c1-11(5-6-13(2,3)4)16-12(18)15-9-14(10-17)7-8-14/h11,17H,5-10H2,1-4H3,(H2,15,16,18)
InChIKeyXVRZXKRPPAONDB-UHFFFAOYSA-N
XLogP2.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea with MolForge

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(6-methylheptan-2-yl)urea
CID 111618340
1-(3,3-dimethylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618872
1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619080
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-propan-2-ylurea
CID 115362818
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methylurea
CID 79461046
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-methylpropyl)urea
CID 111573291
1-(1-cyclohexylethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619002
1-(dicyclopropylmethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618467
1-propan-2-yl-3-[(1-propylcyclopropyl)methyl]urea
CID 103761309
1-[[1-(methylaminomethyl)cyclopropyl]methyl]-3-propan-2-ylurea
CID 115267413
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
1-(1-methoxypropan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919516

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618934) is 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is CC(CCC(C)(C)C)NC(=O)NCC1(CO)CC1.
What is the InChIKey of 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is XVRZXKRPPAONDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(5-6-13(2,3)4)16-12(18)15-9-14(10-17)7-8-14/h11,17H,5-10H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 256.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).