[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea

C20H45N5O4 — CID 90147930

IUPAC[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea
SMILESCCNCCCOCC(COCCCNCC)(COCCCNCC)NC(N)=O
InChIInChI=1S/C20H45N5O4/c1-4-22-10-7-13-27-16-20(25-19(21)26,17-28-14-8-11-23-5-2)18-29-15-9-12-24-6-3/h22-24H,4-18H2,1-3H3,(H3,21,25,26)
InChIKeyHEPFRWQVSOMXND-UHFFFAOYSA-N
MW419.61 g/mol
LogP0.44
Rot. Bonds22

About [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea

[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea (PubChem CID 90147930) has the molecular formula C20H45N5O4 and a molecular weight of 419.61 g/mol. Its IUPAC name is [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea.

Molecular Properties

Compound Name[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea
PubChem CID90147930
Molecular FormulaC20H45N5O4
Molecular Weight419.61 g/mol
Exact Mass419.35
IUPAC Name[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea
SMILESCCNCCCOCC(COCCCNCC)(COCCCNCC)NC(N)=O
InChIInChI=1S/C20H45N5O4/c1-4-22-10-7-13-27-16-20(25-19(21)26,17-28-14-8-11-23-5-2)18-29-15-9-12-24-6-3/h22-24H,4-18H2,1-3H3,(H3,21,25,26)
InChIKeyHEPFRWQVSOMXND-UHFFFAOYSA-N
XLogP0.44
TPSA118.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(ethylamino)propoxy]propylurea
CID 22381168
N-[3-[3-(ethylamino)propoxy]propyl]-2-methylpropanamide
CID 167107449
3-(ethylamino)propyl acetate
CID 88999125
3-[2-(2-butoxyethoxy)ethoxy]-N-ethylpropan-1-amine
CID 89283788
N-ethyl-3-(3-methoxypropoxy)propan-1-amine
CID 62442625
tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate
CID 162468025
3-butoxypropylurea
CID 115575573
4-[4-(ethylamino)butoxy]butan-1-amine
CID 163399899
N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide
CID 59344599
1-[3-[2-(ethylamino)ethoxy]propoxy]propan-2-one
CID 142364697
N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
CID 134260809
4-ethoxy-N-[3-[2-[2-[3-(ethylamino)propoxy]ethoxy]ethoxy]propyl]butanamide;molecular hydrogen
CID 162749894

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea?
The IUPAC name of [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea (CID 90147930) is [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea.
What is the SMILES notation for [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea?
The canonical SMILES for [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea is CCNCCCOCC(COCCCNCC)(COCCCNCC)NC(N)=O.
What is the InChIKey of [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea?
The InChIKey is HEPFRWQVSOMXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N5O4/c1-4-22-10-7-13-27-16-20(25-19(21)26,17-28-14-8-11-23-5-2)18-29-15-9-12-24-6-3/h22-24H,4-18H2,1-3H3,(H3,21,25,26).
What are the key properties of [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea?
[1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea has a molecular weight of 419.61 g/mol, XLogP of 0.44, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[3-(ethylamino)propoxy]-2-[3-(ethylamino)propoxymethyl]propan-2-yl]urea is sourced from PubChem (CID 90147930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).