1-ethynyl-1-(triethoxymethyl)urea

C10H18N2O4 — CID 175486444

IUPAC1-ethynyl-1-(triethoxymethyl)urea
SMILESC#CN(C(N)=O)C(OCC)(OCC)OCC
InChIInChI=1S/C10H18N2O4/c1-5-12(9(11)13)10(14-6-2,15-7-3)16-8-4/h1H,6-8H2,2-4H3,(H2,11,13)
InChIKeyGHFYNCNYNJJPOV-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.68
Rot. Bonds7

About 1-ethynyl-1-(triethoxymethyl)urea

1-ethynyl-1-(triethoxymethyl)urea (PubChem CID 175486444) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-ethynyl-1-(triethoxymethyl)urea.

Molecular Properties

Compound Name1-ethynyl-1-(triethoxymethyl)urea
PubChem CID175486444
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name1-ethynyl-1-(triethoxymethyl)urea
SMILESC#CN(C(N)=O)C(OCC)(OCC)OCC
InChIInChI=1S/C10H18N2O4/c1-5-12(9(11)13)10(14-6-2,15-7-3)16-8-4/h1H,6-8H2,2-4H3,(H2,11,13)
InChIKeyGHFYNCNYNJJPOV-UHFFFAOYSA-N
XLogP0.68
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(ethoxymethyl)-1-ethynylurea
CID 175486452
1-(diethoxymethyl)-1-ethynylurea
CID 175486448
2-ethoxy-2-hydroxypropanediamide
CID 45122517
4-ethoxy-4-ethylhex-1-yn-3-one
CID 116747175
ethyl 2,2,3-triethoxypropanoate
CID 175005029
ethyl prop-2-ynoate
CID 12182
ethynyl N-(2-ethoxy-2-methylpropyl)carbamate
CID 163393137
2-ethoxy-2,3,3,3-tetrafluoropropanamide
CID 2802176
ethyl N-[ethoxycarbonyl(methoxy)amino]-N-methoxycarbamate
CID 86250669
acetic acid;triethoxymethanamine
CID 175078602
1,1-diethylurea;methanol
CID 88508313
ethyl carbamate;pent-4-yn-1-amine
CID 159215619

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-(triethoxymethyl)urea?
The IUPAC name of 1-ethynyl-1-(triethoxymethyl)urea (CID 175486444) is 1-ethynyl-1-(triethoxymethyl)urea.
What is the SMILES notation for 1-ethynyl-1-(triethoxymethyl)urea?
The canonical SMILES for 1-ethynyl-1-(triethoxymethyl)urea is C#CN(C(N)=O)C(OCC)(OCC)OCC.
What is the InChIKey of 1-ethynyl-1-(triethoxymethyl)urea?
The InChIKey is GHFYNCNYNJJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-5-12(9(11)13)10(14-6-2,15-7-3)16-8-4/h1H,6-8H2,2-4H3,(H2,11,13).
What are the key properties of 1-ethynyl-1-(triethoxymethyl)urea?
1-ethynyl-1-(triethoxymethyl)urea has a molecular weight of 230.26 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-(triethoxymethyl)urea is sourced from PubChem (CID 175486444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).