1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C22H32N4OS — CID 78879514

IUPAC1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCN(C)C(CNC(=O)NCC(c1cccs1)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C22H32N4OS/c1-25(2)19(15-18-9-4-3-5-10-18)16-23-22(27)24-17-20(21-11-8-14-28-21)26-12-6-7-13-26/h3-5,8-11,14,19-20H,6-7,12-13,15-17H2,1-2H3,(H2,23,24,27)
InChIKeyWXUKLNZFHMVXPL-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.36
Rot. Bonds9

About 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 78879514) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID78879514
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESCN(C)C(CNC(=O)NCC(c1cccs1)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C22H32N4OS/c1-25(2)19(15-18-9-4-3-5-10-18)16-23-22(27)24-17-20(21-11-8-14-28-21)26-12-6-7-13-26/h3-5,8-11,14,19-20H,6-7,12-13,15-17H2,1-2H3,(H2,23,24,27)
InChIKeyWXUKLNZFHMVXPL-UHFFFAOYSA-N
XLogP3.36
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60570094
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 97078924
1-[2-(dimethylamino)-3-phenylpropyl]-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 78879846
1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
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
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283552
1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110951391
2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306
1-(cyclopentylmethyl)-3-[2-(dimethylamino)-3-phenylpropyl]urea
CID 166180346
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 78879514) is 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is CN(C)C(CNC(=O)NCC(c1cccs1)N1CCCC1)Cc1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is WXUKLNZFHMVXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-25(2)19(15-18-9-4-3-5-10-18)16-23-22(27)24-17-20(21-11-8-14-28-21)26-12-6-7-13-26/h3-5,8-11,14,19-20H,6-7,12-13,15-17H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 400.59 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 78879514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).