1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea

C13H28N2O — CID 97014475

IUPAC1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea
SMILESCC(C)CCNC(=O)N(C)[C@H](C)CC(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)7-8-14-13(16)15(6)12(5)9-11(3)4/h10-12H,7-9H2,1-6H3,(H,14,16)/t12-/m1/s1
InChIKeyYBDCLLRRURLHQK-GFCCVEGCSA-N
MW228.38 g/mol
LogP3.11
Rot. Bonds6

About 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea

1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea (PubChem CID 97014475) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea
PubChem CID97014475
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea
SMILESCC(C)CCNC(=O)N(C)[C@H](C)CC(C)C
InChIInChI=1S/C13H28N2O/c1-10(2)7-8-14-13(16)15(6)12(5)9-11(3)4/h10-12H,7-9H2,1-6H3,(H,14,16)/t12-/m1/s1
InChIKeyYBDCLLRRURLHQK-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea?
The IUPAC name of 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea (CID 97014475) is 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea.
What is the SMILES notation for 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea?
The canonical SMILES for 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea is CC(C)CCNC(=O)N(C)[C@H](C)CC(C)C.
What is the InChIKey of 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea?
The InChIKey is YBDCLLRRURLHQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(2)7-8-14-13(16)15(6)12(5)9-11(3)4/h10-12H,7-9H2,1-6H3,(H,14,16)/t12-/m1/s1.
What are the key properties of 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea?
1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]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 1-methyl-3-(3-methylbutyl)-1-[(2R)-4-methylpentan-2-yl]urea is sourced from PubChem (CID 97014475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).