1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea

C13H26N2O2 — CID 108914733

IUPAC1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
SMILESC/C(=C\NC(=O)NCCCOC(C)C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-10(2)12(5)9-15-13(16)14-7-6-8-17-11(3)4/h9-11H,6-8H2,1-5H3,(H2,14,15,16)/b12-9+
InChIKeyWAOVKSXQSZHDTB-FMIVXFBMSA-N
MW242.36 g/mol
LogP2.66
Rot. Bonds7

About 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea

1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 108914733) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID108914733
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
SMILESC/C(=C\NC(=O)NCCCOC(C)C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-10(2)12(5)9-15-13(16)14-7-6-8-17-11(3)4/h9-11H,6-8H2,1-5H3,(H2,14,15,16)/b12-9+
InChIKeyWAOVKSXQSZHDTB-FMIVXFBMSA-N
XLogP2.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
CID 108911431
N-(4-propan-2-yloxybutyl)acetamide;N-(2-propan-2-yloxyethyl)acetamide;N-(3-propan-2-yloxypropyl)acetamide
CID 158348499
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
2-(dimethylamino)-N-(3-propan-2-yloxypropyl)acetamide
CID 156560781
(2R)-2-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 79012909
(2S)-2-amino-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide
CID 61275418
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
CID 111120811
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
3-amino-2,2-dimethyl-N-(3-propan-2-yloxypropyl)propanamide
CID 81484725
6-propan-2-yloxyhexylcarbamic acid
CID 126658630
methyl 3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
CID 3409268
2-hydroxy-N-(8-propan-2-yloxyoctyl)acetamide;vanadium
CID 154671854

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea (CID 108914733) is 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea is C/C(=C\NC(=O)NCCCOC(C)C)C(C)C.
What is the InChIKey of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is WAOVKSXQSZHDTB-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)12(5)9-15-13(16)14-7-6-8-17-11(3)4/h9-11H,6-8H2,1-5H3,(H2,14,15,16)/b12-9+.
What are the key properties of 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea?
1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 242.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 108914733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).