3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea

C28H38N4O3 — CID 3733293

IUPAC3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea
SMILESCC1(C)C2CCC1(C)C(OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2
InChIInChI=1S/C28H38N4O3/c1-27(2)21-14-15-28(27,3)24(20-21)35-19-18-32(26(34)31-23-12-8-5-9-13-23)17-16-29-25(33)30-22-10-6-4-7-11-22/h4-13,21,24H,14-20H2,1-3H3,(H,31,34)(H2,29,30,33)
InChIKeyAXZICIMCOMXMTE-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.57
Rot. Bonds9

About 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea

3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea (PubChem CID 3733293) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea.

Molecular Properties

Compound Name3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea
PubChem CID3733293
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea
SMILESCC1(C)C2CCC1(C)C(OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2
InChIInChI=1S/C28H38N4O3/c1-27(2)21-14-15-28(27,3)24(20-21)35-19-18-32(26(34)31-23-12-8-5-9-13-23)17-16-29-25(33)30-22-10-6-4-7-11-22/h4-13,21,24H,14-20H2,1-3H3,(H,31,34)(H2,29,30,33)
InChIKeyAXZICIMCOMXMTE-UHFFFAOYSA-N
XLogP5.57
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea?
The IUPAC name of 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea (CID 3733293) is 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea.
What is the SMILES notation for 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea?
The canonical SMILES for 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea is CC1(C)C2CCC1(C)C(OCCN(CCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)C2.
What is the InChIKey of 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea?
The InChIKey is AXZICIMCOMXMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-27(2)21-14-15-28(27,3)24(20-21)35-19-18-32(26(34)31-23-12-8-5-9-13-23)17-16-29-25(33)30-22-10-6-4-7-11-22/h4-13,21,24H,14-20H2,1-3H3,(H,31,34)(H2,29,30,33).
What are the key properties of 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea?
3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea has a molecular weight of 478.64 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2-(phenylcarbamoylamino)ethyl]-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]urea is sourced from PubChem (CID 3733293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).