3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C32H35ClN4O2 — CID 70946556

IUPAC3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C2=CN=CC2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C32H35ClN4O2/c33-31-12-11-28(23-30(31)27-13-15-34-24-27)35-32(38)37(18-17-36-19-21-39-22-20-36)16-14-29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,15,23-24,29H,13-14,16-22H2,(H,35,38)
InChIKeyKPQKARSPYCADMT-UHFFFAOYSA-N
MW543.11 g/mol
LogP6.54
Rot. Bonds10

About 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 70946556) has the molecular formula C32H35ClN4O2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID70946556
Molecular FormulaC32H35ClN4O2
Molecular Weight543.11 g/mol
Exact Mass542.24
IUPAC Name3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)c(C2=CN=CC2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C32H35ClN4O2/c33-31-12-11-28(23-30(31)27-13-15-34-24-27)35-32(38)37(18-17-36-19-21-39-22-20-36)16-14-29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,15,23-24,29H,13-14,16-22H2,(H,35,38)
InChIKeyKPQKARSPYCADMT-UHFFFAOYSA-N
XLogP6.54
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 70946556) is 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1ccc(Cl)c(C2=CN=CC2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is KPQKARSPYCADMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2/c33-31-12-11-28(23-30(31)27-13-15-34-24-27)35-32(38)37(18-17-36-19-21-39-22-20-36)16-14-29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,15,23-24,29H,13-14,16-22H2,(H,35,38).
What are the key properties of 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 543.11 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 70946556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).