1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C13H26N2O3 — CID 111338531

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCCOCC1CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)11(16)8-15-12(17)14-6-7-18-9-10-4-5-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)
InChIKeySOGPUSPOKDQPLP-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.12
Rot. Bonds7

About 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111338531) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111338531
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCCOCC1CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)11(16)8-15-12(17)14-6-7-18-9-10-4-5-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)
InChIKeySOGPUSPOKDQPLP-UHFFFAOYSA-N
XLogP1.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclopropylmethyl)-3-(3-ethyl-2-hydroxypentyl)urea
CID 56787603
1-((1-(Hydroxymethyl)cyclopropyl)methyl)-3-(2-methoxyethyl)urea
CID 49670986
1-(2-Hydroxy-3,3-dimethylbutyl)-3-methylurea
CID 131043657
1-(2-Hydroxy-3,3-dimethylbutyl)-1,3-dimethylurea
CID 140042819
1-Butyl-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 56788767
1-Butyl-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 63237442
1-(2-Cyclopropyl-2-hydroxyethyl)-3-ethylurea
CID 63237444
1-(2-Cyclopropyl-2-hydroxyethyl)-3-propan-2-ylurea
CID 63237445
1-(2-Cyclopropyl-2-hydroxyethyl)-3-propylurea
CID 63237489
1-Tert-butyl-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 63298478
1-(2-Cyclopropyl-2-hydroxyethyl)-3-(1-methoxypropan-2-yl)-1-methylurea
CID 72102162
1-(2-Cyclopropyl-2-hydroxyethyl)-1-methyl-3-pentylurea
CID 72102164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111338531) is 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is CC(C)(C)C(O)CNC(=O)NCCOCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is SOGPUSPOKDQPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(2,3)11(16)8-15-12(17)14-6-7-18-9-10-4-5-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 258.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111338531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).