1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea

C12H26N2O3 — CID 132558973

IUPAC1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea
SMILESCNC(=O)NCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C12H26N2O3/c1-9(2)16-11(17-10(3)4)7-6-8-14-12(15)13-5/h9-11H,6-8H2,1-5H3,(H2,13,14,15)
InChIKeyHRVMDKPSCFKFDO-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.87
Rot. Bonds8

About 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea

1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea (PubChem CID 132558973) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea.

Molecular Properties

Compound Name1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea
PubChem CID132558973
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Name1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea
SMILESCNC(=O)NCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C12H26N2O3/c1-9(2)16-11(17-10(3)4)7-6-8-14-12(15)13-5/h9-11H,6-8H2,1-5H3,(H2,13,14,15)
InChIKeyHRVMDKPSCFKFDO-UHFFFAOYSA-N
XLogP1.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(7-methyloctyl)urea
CID 71899901
1-(4,4-diethoxybutyl)-3-ethylurea
CID 10988136
1-butyl-3-methylurea;hydrochloride
CID 20501295
CID 59151849
CID 59151849
1-amino-3-(4-methylpentyl)urea
CID 63004667
1-(3-butan-2-yloxypropyl)-3-methylurea;molecular hydrogen
CID 142284413
1-methyl-3-nonylurea
CID 91937244
1-[2-(methylamino)ethoxy]-3-(4-methylpentyl)urea
CID 175613807
1-[8-(carbamoylamino)octyl]-3-methylurea
CID 129172713
1-methyl-3-[2-(methylamino)ethyl]urea
CID 22381232
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461
N-(4,4-diethoxybutyl)-2-hydroxyacetamide
CID 89285758

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea?
The IUPAC name of 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea (CID 132558973) is 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea.
What is the SMILES notation for 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea?
The canonical SMILES for 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea is CNC(=O)NCCCC(OC(C)C)OC(C)C.
What is the InChIKey of 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea?
The InChIKey is HRVMDKPSCFKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-9(2)16-11(17-10(3)4)7-6-8-14-12(15)13-5/h9-11H,6-8H2,1-5H3,(H2,13,14,15).
What are the key properties of 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea?
1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea has a molecular weight of 246.35 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-di(propan-2-yloxy)butyl]-3-methylurea is sourced from PubChem (CID 132558973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).