1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea

C22H29N3O2S — CID 86999745

IUPAC1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOc1ccccc1C(CNC(=O)N(Cc1cccs1)C1CC1)N1CCCC1
InChIInChI=1S/C22H29N3O2S/c1-27-21-9-3-2-8-19(21)20(24-12-4-5-13-24)15-23-22(26)25(17-10-11-17)16-18-7-6-14-28-18/h2-3,6-9,14,17,20H,4-5,10-13,15-16H2,1H3,(H,23,26)
InChIKeyJUCJXDANWXYJSP-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.27
Rot. Bonds8

About 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea

1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 86999745) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID86999745
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea
SMILESCOc1ccccc1C(CNC(=O)N(Cc1cccs1)C1CC1)N1CCCC1
InChIInChI=1S/C22H29N3O2S/c1-27-21-9-3-2-8-19(21)20(24-12-4-5-13-24)15-23-22(26)25(17-10-11-17)16-18-7-6-14-28-18/h2-3,6-9,14,17,20H,4-5,10-13,15-16H2,1H3,(H,23,26)
InChIKeyJUCJXDANWXYJSP-UHFFFAOYSA-N
XLogP4.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 86916292
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109863
1-(1-ethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)urea
CID 20908163
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260204
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119830716
2-[[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223201
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(oxan-4-yl)urea
CID 110622092
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43044922
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 78888436
3-amino-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119830666
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea (CID 86999745) is 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea is COc1ccccc1C(CNC(=O)N(Cc1cccs1)C1CC1)N1CCCC1.
What is the InChIKey of 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is JUCJXDANWXYJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-27-21-9-3-2-8-19(21)20(24-12-4-5-13-24)15-23-22(26)25(17-10-11-17)16-18-7-6-14-28-18/h2-3,6-9,14,17,20H,4-5,10-13,15-16H2,1H3,(H,23,26).
What are the key properties of 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea?
1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 399.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 86999745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).