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

C11H22N2O3 — CID 108911482

IUPAC1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCOC(CNC(=O)N/C=C/C(C)(C)C)OC
InChIInChI=1S/C11H22N2O3/c1-11(2,3)6-7-12-10(14)13-8-9(15-4)16-5/h6-7,9H,8H2,1-5H3,(H2,12,13,14)/b7-6+
InChIKeyPPSVFCVTAXZBGT-VOTSOKGWSA-N
MW230.31 g/mol
LogP1.46
Rot. Bonds5

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

1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea (PubChem CID 108911482) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
PubChem CID108911482
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCOC(CNC(=O)N/C=C/C(C)(C)C)OC
InChIInChI=1S/C11H22N2O3/c1-11(2,3)6-7-12-10(14)13-8-9(15-4)16-5/h6-7,9H,8H2,1-5H3,(H2,12,13,14)/b7-6+
InChIKeyPPSVFCVTAXZBGT-VOTSOKGWSA-N
XLogP1.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3,3-dimethylbut-1-enyl]-3-methylurea
CID 108911440
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(2,2-dimethoxyethyl)urea
CID 108908518
3-amino-N-(2,2-dimethoxyethyl)-3-methylbutanamide
CID 64679830
1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
CID 108911431
N-(2,2-dimethoxyethyl)-2-methoxy-2-methylpropanamide
CID 103020556
2,2-dimethoxyethylcarbamic acid
CID 18938836
1-[(E)-3,3-dimethylbut-1-enyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108911310
1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108911441
N-[(E)-3,3-dimethylbut-1-enyl]acetamide
CID 55299513
3-amino-N-(2,2-dimethoxyethyl)propanamide
CID 61275461
1-[3-(diethylamino)propyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911426
3-[(E)-3,3-dimethylbut-1-enyl]-1,1-bis(2-methoxyethyl)urea
CID 108911465

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea (CID 108911482) is 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea is COC(CNC(=O)N/C=C/C(C)(C)C)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The InChIKey is PPSVFCVTAXZBGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)6-7-12-10(14)13-8-9(15-4)16-5/h6-7,9H,8H2,1-5H3,(H2,12,13,14)/b7-6+.
What are the key properties of 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea?
1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea has a molecular weight of 230.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108911482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).