1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C21H30N4OS — CID 60570094

IUPAC1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCN(CCNC(=O)NCC(c1cccs1)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C21H30N4OS/c1-24(17-18-8-3-2-4-9-18)14-11-22-21(26)23-16-19(20-10-7-15-27-20)25-12-5-6-13-25/h2-4,7-10,15,19H,5-6,11-14,16-17H2,1H3,(H2,22,23,26)
InChIKeyIUBSOAMQGXWZPI-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.32
Rot. Bonds9

About 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 60570094) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID60570094
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCN(CCNC(=O)NCC(c1cccs1)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C21H30N4OS/c1-24(17-18-8-3-2-4-9-18)14-11-22-21(26)23-16-19(20-10-7-15-27-20)25-12-5-6-13-25/h2-4,7-10,15,19H,5-6,11-14,16-17H2,1H3,(H2,22,23,26)
InChIKeyIUBSOAMQGXWZPI-UHFFFAOYSA-N
XLogP3.32
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 78879514
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110951391
1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 47022400
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 97078924
2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306
1-(2-ethoxyphenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55696370
2-methyl-N-[3-oxo-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propyl]benzamide
CID 51265442
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94178888

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 60570094) is 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is CN(CCNC(=O)NCC(c1cccs1)N1CCCC1)Cc1ccccc1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is IUBSOAMQGXWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-24(17-18-8-3-2-4-9-18)14-11-22-21(26)23-16-19(20-10-7-15-27-20)25-12-5-6-13-25/h2-4,7-10,15,19H,5-6,11-14,16-17H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 386.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 60570094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).