1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea

C24H32N4O2 — CID 95343785

IUPAC1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCOc1ccccc1[C@@H](CNC(=O)Nc1cccc(N2CCCC2)c1)N1CCCC1
InChIInChI=1S/C24H32N4O2/c1-30-23-12-3-2-11-21(23)22(28-15-6-7-16-28)18-25-24(29)26-19-9-8-10-20(17-19)27-13-4-5-14-27/h2-3,8-12,17,22H,4-7,13-16,18H2,1H3,(H2,25,26,29)/t22-/m1/s1
InChIKeyLLDUBTKQLGRYAA-JOCHJYFZSA-N
MW408.55 g/mol
LogP4.25
Rot. Bonds7

About 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea

1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 95343785) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID95343785
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCOc1ccccc1[C@@H](CNC(=O)Nc1cccc(N2CCCC2)c1)N1CCCC1
InChIInChI=1S/C24H32N4O2/c1-30-23-12-3-2-11-21(23)22(28-15-6-7-16-28)18-25-24(29)26-19-9-8-10-20(17-19)27-13-4-5-14-27/h2-3,8-12,17,22H,4-7,13-16,18H2,1H3,(H2,25,26,29)/t22-/m1/s1
InChIKeyLLDUBTKQLGRYAA-JOCHJYFZSA-N
XLogP4.25
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 55695296
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
CID 21256622
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55950109
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006303
1-(3-chlorophenyl)-3-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]urea
CID 8701528
3-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46422201
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
3-(methanesulfonamido)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 55950743
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 60588964
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,4,6-trimethylbenzamide
CID 112810457

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea (CID 95343785) is 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea is COc1ccccc1[C@@H](CNC(=O)Nc1cccc(N2CCCC2)c1)N1CCCC1.
What is the InChIKey of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is LLDUBTKQLGRYAA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-30-23-12-3-2-11-21(23)22(28-15-6-7-16-28)18-25-24(29)26-19-9-8-10-20(17-19)27-13-4-5-14-27/h2-3,8-12,17,22H,4-7,13-16,18H2,1H3,(H2,25,26,29)/t22-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea?
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 408.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 95343785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).