1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one

C18H43N4O5PSi — CID 160690562

IUPAC1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one
SMILESCC(C)=O.CCO[Si](CCCNC(=O)N(CCNC)CCNP)(OCC)OCC
InChIInChI=1S/C15H37N4O4PSi.C3H6O/c1-5-21-25(22-6-2,23-7-3)14-8-9-17-15(20)19(12-10-16-4)13-11-18-24;1-3(2)4/h16,18H,5-14,24H2,1-4H3,(H,17,20);1-2H3
InChIKeyRPISHXKTMBFOGX-UHFFFAOYSA-N
MW454.63 g/mol
LogP1.63
Rot. Bonds16

About 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one

1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one (PubChem CID 160690562) has the molecular formula C18H43N4O5PSi and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one
PubChem CID160690562
Molecular FormulaC18H43N4O5PSi
Molecular Weight454.63 g/mol
Exact Mass454.27
IUPAC Name1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one
SMILESCC(C)=O.CCO[Si](CCCNC(=O)N(CCNC)CCNP)(OCC)OCC
InChIInChI=1S/C15H37N4O4PSi.C3H6O/c1-5-21-25(22-6-2,23-7-3)14-8-9-17-15(20)19(12-10-16-4)13-11-18-24;1-3(2)4/h16,18H,5-14,24H2,1-4H3,(H,17,20);1-2H3
InChIKeyRPISHXKTMBFOGX-UHFFFAOYSA-N
XLogP1.63
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-aminoethyl(phosphanyl)amino]ethyl]-1-[2-(methylamino)ethyl]-3-(3-triethoxysilylpropyl)urea
CID 22964411
1,1-dipropyl-3-(3-triethoxysilylpropyl)urea
CID 59782779
1-[1-[2-[2-(methylamino)ethyl-phosphanylamino]ethylamino]ethyl]-3-(3-triethoxysilylpropyl)urea
CID 22964415
3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea
CID 20743189
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
2-[methyl(3-triethoxysilylpropylcarbamoyl)amino]-N-(3-trimethoxysilylpropyl)acetamide
CID 10289103
N-(3-triethoxysilylpropyl)butanamide
CID 20829613
CID 102321543
CID 102321543
1-ethyl-1-[3-[[[[3-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-3-(3-triethoxysilylpropyl)urea
CID 90444026
[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium
CID 101258127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one?
The IUPAC name of 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one (CID 160690562) is 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one.
What is the SMILES notation for 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one?
The canonical SMILES for 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one is CC(C)=O.CCO[Si](CCCNC(=O)N(CCNC)CCNP)(OCC)OCC.
What is the InChIKey of 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one?
The InChIKey is RPISHXKTMBFOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H37N4O4PSi.C3H6O/c1-5-21-25(22-6-2,23-7-3)14-8-9-17-15(20)19(12-10-16-4)13-11-18-24;1-3(2)4/h16,18H,5-14,24H2,1-4H3,(H,17,20);1-2H3.
What are the key properties of 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one?
1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one has a molecular weight of 454.63 g/mol, XLogP of 1.63, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one is sourced from PubChem (CID 160690562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).