1,1,3-tris(butoxymethyl)urea

C16H34N2O4 — CID 89402141

IUPAC1,1,3-tris(butoxymethyl)urea
SMILESCCCCOCNC(=O)N(COCCCC)COCCCC
InChIInChI=1S/C16H34N2O4/c1-4-7-10-20-13-17-16(19)18(14-21-11-8-5-2)15-22-12-9-6-3/h4-15H2,1-3H3,(H,17,19)
InChIKeyWRZZRELCLYNEPZ-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.32
Rot. Bonds15

About 1,1,3-tris(butoxymethyl)urea

1,1,3-tris(butoxymethyl)urea (PubChem CID 89402141) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1,1,3-tris(butoxymethyl)urea.

Molecular Properties

Compound Name1,1,3-tris(butoxymethyl)urea
PubChem CID89402141
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Name1,1,3-tris(butoxymethyl)urea
SMILESCCCCOCNC(=O)N(COCCCC)COCCCC
InChIInChI=1S/C16H34N2O4/c1-4-7-10-20-13-17-16(19)18(14-21-11-8-5-2)15-22-12-9-6-3/h4-15H2,1-3H3,(H,17,19)
InChIKeyWRZZRELCLYNEPZ-UHFFFAOYSA-N
XLogP3.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,3-bis(hexoxymethyl)urea
CID 88804081
1-ethyl-1-(2-hydroxyethyl)-3-(2-methoxyethoxymethyl)urea
CID 108894427
1,1,3-tris(methoxymethyl)urea
CID 18962124
1-butoxybutane;propan-2-one
CID 18424800
acetic acid;1-butoxybutane
CID 22256220
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435
2-methyl-N-(pentoxymethyl)but-2-enamide
CID 141202882
3-butoxypropylurea
CID 115575573
1-[bis(butoxymethyl)amino]propan-1-ol
CID 22138613
1-butoxypentane-2,3-dione
CID 154085717
N-(methoxymethyl)-2-methyl-N-(pentoxymethyl)prop-2-enamide
CID 19038714
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(butoxymethyl)urea?
The IUPAC name of 1,1,3-tris(butoxymethyl)urea (CID 89402141) is 1,1,3-tris(butoxymethyl)urea.
What is the SMILES notation for 1,1,3-tris(butoxymethyl)urea?
The canonical SMILES for 1,1,3-tris(butoxymethyl)urea is CCCCOCNC(=O)N(COCCCC)COCCCC.
What is the InChIKey of 1,1,3-tris(butoxymethyl)urea?
The InChIKey is WRZZRELCLYNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4/c1-4-7-10-20-13-17-16(19)18(14-21-11-8-5-2)15-22-12-9-6-3/h4-15H2,1-3H3,(H,17,19).
What are the key properties of 1,1,3-tris(butoxymethyl)urea?
1,1,3-tris(butoxymethyl)urea has a molecular weight of 318.46 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(butoxymethyl)urea is sourced from PubChem (CID 89402141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).