1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea

C28H54N4O8Si2 — CID 91406326

IUPAC1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)N(CCc1ccccc1)N(CCC[Si](OCC)(OCC)OCC)C(N)=O)(OCC)OCC
InChIInChI=1S/C28H54N4O8Si2/c1-7-35-41(36-8-2,37-9-3)24-16-21-30-28(34)32(23-20-26-18-14-13-15-19-26)31(27(29)33)22-17-25-42(38-10-4,39-11-5)40-12-6/h13-15,18-19H,7-12,16-17,20-25H2,1-6H3,(H2,29,33)(H,30,34)
InChIKeyAULILVFDKGAEIU-UHFFFAOYSA-N
MW630.93 g/mol
LogP4.41
Rot. Bonds23

About 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea

1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea (PubChem CID 91406326) has the molecular formula C28H54N4O8Si2 and a molecular weight of 630.93 g/mol. Its IUPAC name is 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea.

Molecular Properties

Compound Name1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea
PubChem CID91406326
Molecular FormulaC28H54N4O8Si2
Molecular Weight630.93 g/mol
Exact Mass630.35
IUPAC Name1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)N(CCc1ccccc1)N(CCC[Si](OCC)(OCC)OCC)C(N)=O)(OCC)OCC
InChIInChI=1S/C28H54N4O8Si2/c1-7-35-41(36-8-2,37-9-3)24-16-21-30-28(34)32(23-20-26-18-14-13-15-19-26)31(27(29)33)22-17-25-42(38-10-4,39-11-5)40-12-6/h13-15,18-19H,7-12,16-17,20-25H2,1-6H3,(H2,29,33)(H,30,34)
InChIKeyAULILVFDKGAEIU-UHFFFAOYSA-N
XLogP4.41
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.93
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethyl)-3-(4-triethoxysilylbutyl)urea
CID 175303138
1-ethyl-1-phenyl-3-(3-triethoxysilylpropyl)urea
CID 91387423
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
CID 21136797
1,1-dipropyl-3-(3-triethoxysilylpropyl)urea
CID 59782779
1-phenyl-N-(3-triethoxysilylpropyl)methanesulfonamide
CID 68511239
N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 175092573
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
silane;3-triethoxysilylpropylurea
CID 161180470
pyridin-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 59228638
3-triethoxysilylpropan-1-amine;3-triethoxysilylpropylurea
CID 88634615
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209

Frequently Asked Questions

What is the IUPAC name of 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea?
The IUPAC name of 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea (CID 91406326) is 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea.
What is the SMILES notation for 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea?
The canonical SMILES for 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea is CCO[Si](CCCNC(=O)N(CCc1ccccc1)N(CCC[Si](OCC)(OCC)OCC)C(N)=O)(OCC)OCC.
What is the InChIKey of 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea?
The InChIKey is AULILVFDKGAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O8Si2/c1-7-35-41(36-8-2,37-9-3)24-16-21-30-28(34)32(23-20-26-18-14-13-15-19-26)31(27(29)33)22-17-25-42(38-10-4,39-11-5)40-12-6/h13-15,18-19H,7-12,16-17,20-25H2,1-6H3,(H2,29,33)(H,30,34).
What are the key properties of 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea?
1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea has a molecular weight of 630.93 g/mol, XLogP of 4.41, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamoyl(3-triethoxysilylpropyl)amino]-1-(2-phenylethyl)-3-(3-triethoxysilylpropyl)urea is sourced from PubChem (CID 91406326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).