1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea

C23H28ClN3O3 — CID 47049754

IUPAC1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESO=C(NCC(C1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H28ClN3O3/c24-20-5-1-2-6-22(20)30-19-9-7-18(8-10-19)26-23(28)25-15-21(17-11-14-29-16-17)27-12-3-4-13-27/h1-2,5-10,17,21H,3-4,11-16H2,(H2,25,26,28)
InChIKeyRMOMMLZWLWHHAY-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.75
Rot. Bonds7

About 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea

1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 47049754) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID47049754
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESO=C(NCC(C1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H28ClN3O3/c24-20-5-1-2-6-22(20)30-19-9-7-18(8-10-19)26-23(28)25-15-21(17-11-14-29-16-17)27-12-3-4-13-27/h1-2,5-10,17,21H,3-4,11-16H2,(H2,25,26,28)
InChIKeyRMOMMLZWLWHHAY-UHFFFAOYSA-N
XLogP4.75
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 98723345
1-(2-chlorophenyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]urea
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1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 95145881
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 42942600
1-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 94031834
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049752
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 52534082
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 52534084
1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 95150746
1-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 95144903
2-(4-chlorophenoxy)-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea (CID 47049754) is 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea is O=C(NCC(C1CCOC1)N1CCCC1)Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is RMOMMLZWLWHHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c24-20-5-1-2-6-22(20)30-19-9-7-18(8-10-19)26-23(28)25-15-21(17-11-14-29-16-17)27-12-3-4-13-27/h1-2,5-10,17,21H,3-4,11-16H2,(H2,25,26,28).
What are the key properties of 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea?
1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 429.95 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 47049754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).