1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea

C28H50N2O4 — CID 150076677

IUPAC1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea
SMILESCCCN(C(=O)NCCCCCCCCCC(OCC)(OCC)OCC)[C@H](C)c1ccccc1
InChIInChI=1S/C28H50N2O4/c1-6-24-30(25(5)26-20-16-15-17-21-26)27(31)29-23-19-14-12-10-11-13-18-22-28(32-7-2,33-8-3)34-9-4/h15-17,20-21,25H,6-14,18-19,22-24H2,1-5H3,(H,29,31)/t25-/m1/s1
InChIKeyDQKJRTQQJKQLGT-RUZDIDTESA-N
MW478.72 g/mol
LogP7.05
Rot. Bonds20

About 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea

1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea (PubChem CID 150076677) has the molecular formula C28H50N2O4 and a molecular weight of 478.72 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea
PubChem CID150076677
Molecular FormulaC28H50N2O4
Molecular Weight478.72 g/mol
Exact Mass478.38
IUPAC Name1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea
SMILESCCCN(C(=O)NCCCCCCCCCC(OCC)(OCC)OCC)[C@H](C)c1ccccc1
InChIInChI=1S/C28H50N2O4/c1-6-24-30(25(5)26-20-16-15-17-21-26)27(31)29-23-19-14-12-10-11-13-18-22-28(32-7-2,33-8-3)34-9-4/h15-17,20-21,25H,6-14,18-19,22-24H2,1-5H3,(H,29,31)/t25-/m1/s1
InChIKeyDQKJRTQQJKQLGT-RUZDIDTESA-N
XLogP7.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 57.05
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-phenylethyl(propyl)carbamic acid
CID 57360234
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
N-[2-[acetyl(1-phenylethyl)amino]ethyl]propanamide
CID 113054420
2-[acetyl(1-phenylethyl)amino]-N-propylacetamide
CID 113161938
N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
CID 42702967
(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid
CID 141386150
3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
CID 119775743
N-butyl-2-phenylpropanamide
CID 101453557
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea?
The IUPAC name of 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea (CID 150076677) is 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea is CCCN(C(=O)NCCCCCCCCCC(OCC)(OCC)OCC)[C@H](C)c1ccccc1.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea?
The InChIKey is DQKJRTQQJKQLGT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H50N2O4/c1-6-24-30(25(5)26-20-16-15-17-21-26)27(31)29-23-19-14-12-10-11-13-18-22-28(32-7-2,33-8-3)34-9-4/h15-17,20-21,25H,6-14,18-19,22-24H2,1-5H3,(H,29,31)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea?
1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea has a molecular weight of 478.72 g/mol, XLogP of 7.05, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-1-propyl-3-(10,10,10-triethoxydecyl)urea is sourced from PubChem (CID 150076677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).