1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea

C14H30N2O — CID 156566869

IUPAC1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea
SMILESCC(C)CCCCCNC(=O)NCC(C)(C)C
InChIInChI=1S/C14H30N2O/c1-12(2)9-7-6-8-10-15-13(17)16-11-14(3,4)5/h12H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeySIOCFLAGUIJDMP-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.55
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea

1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea (PubChem CID 156566869) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea
PubChem CID156566869
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea
SMILESCC(C)CCCCCNC(=O)NCC(C)(C)C
InChIInChI=1S/C14H30N2O/c1-12(2)9-7-6-8-10-15-13(17)16-11-14(3,4)5/h12H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeySIOCFLAGUIJDMP-UHFFFAOYSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(7-methyloctyl)urea
CID 71899901
1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
CID 154630259
1-(3-aminopropyl)-3-(2,2-dimethylpropyl)urea
CID 117235686
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
N-(2,2-dimethylpropyl)-9-methyldecan-1-amine
CID 146339864
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
2-hydroxy-2-methyl-N-(5-methylhexyl)propanamide
CID 103430276
3-amino-2,2,3-trimethyl-N-(7-methyloctyl)butanamide
CID 65269830
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
3-amino-3-methyl-N-(7-methyloctyl)butanamide
CID 64677184

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea (CID 156566869) is 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea is CC(C)CCCCCNC(=O)NCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea?
The InChIKey is SIOCFLAGUIJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(2)9-7-6-8-10-15-13(17)16-11-14(3,4)5/h12H,6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea?
1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea has a molecular weight of 242.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea is sourced from PubChem (CID 156566869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).