4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one

C21H42N2O5 — CID 46928657

IUPAC4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one
SMILESCCCCOCN1C(=O)N(COCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C21H42N2O5/c1-5-9-13-25-17-22-19(27-15-11-7-3)20(28-16-12-8-4)23(21(22)24)18-26-14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeySOCVXYGHHLXECK-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.56
Rot. Bonds18

About 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one

4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one (PubChem CID 46928657) has the molecular formula C21H42N2O5 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one.

Molecular Properties

Compound Name4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one
PubChem CID46928657
Molecular FormulaC21H42N2O5
Molecular Weight402.58 g/mol
Exact Mass402.31
IUPAC Name4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one
SMILESCCCCOCN1C(=O)N(COCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C21H42N2O5/c1-5-9-13-25-17-22-19(27-15-11-7-3)20(28-16-12-8-4)23(21(22)24)18-26-14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeySOCVXYGHHLXECK-UHFFFAOYSA-N
XLogP4.56
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(butoxymethyl)-1,6-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 58468494
3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 137402364
1,3,4,6-tetrakis(butoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(ethoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(hexoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(pentoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;1,3,4,6-tetrakis(propoxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 158563450
4,5-diethoxy-1-octyl-3-propylimidazolidin-2-one
CID 14836215
3,4,4,6-tetrakis(butoxymethyl)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-4-ium-2,5-dione
CID 91023941
2-(butoxymethyl)-4,5-dichloropyridazin-3-one
CID 70995502
cis-(2R,3S)-3-butoxy-2-cyclopropylcyclobutan-1-one
CID 122370018
1-[(1S,2S,3S)-2,3-dibutoxycyclopentyl]pyrrole-2,5-dione
CID 18439127
3-(2-butoxyethyl)-5-(2-methylpropyl)-2-propylimidazolidin-4-one
CID 83253671
1-(nonoxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 142290124
3-(2-butoxyethyl)-2-methylimidazolidin-4-one
CID 83254187
aluminum;1-butoxybutane;hydride
CID 174684135

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one?
The IUPAC name of 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one (CID 46928657) is 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one.
What is the SMILES notation for 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one?
The canonical SMILES for 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one is CCCCOCN1C(=O)N(COCCCC)C(OCCCC)C1OCCCC.
What is the InChIKey of 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one?
The InChIKey is SOCVXYGHHLXECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O5/c1-5-9-13-25-17-22-19(27-15-11-7-3)20(28-16-12-8-4)23(21(22)24)18-26-14-10-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one?
4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one has a molecular weight of 402.58 g/mol, XLogP of 4.56, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutoxy-1,3-bis(butoxymethyl)imidazolidin-2-one is sourced from PubChem (CID 46928657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).