1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea

C22H28N4O2S — CID 53259477

IUPAC1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCSc1ccccc1C1CCCN1C(=O)C(C)NC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C22H28N4O2S/c1-15(25-22(28)24-14-16-9-11-17(23)12-10-16)21(27)26-13-5-7-19(26)18-6-3-4-8-20(18)29-2/h3-4,6,8-12,15,19H,5,7,13-14,23H2,1-2H3,(H2,24,25,28)
InChIKeyTVKLFQICQPFXPX-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.54
Rot. Bonds6

About 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea

1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea (PubChem CID 53259477) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
PubChem CID53259477
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCSc1ccccc1C1CCCN1C(=O)C(C)NC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C22H28N4O2S/c1-15(25-22(28)24-14-16-9-11-17(23)12-10-16)21(27)26-13-5-7-19(26)18-6-3-4-8-20(18)29-2/h3-4,6,8-12,15,19H,5,7,13-14,23H2,1-2H3,(H2,24,25,28)
InChIKeyTVKLFQICQPFXPX-UHFFFAOYSA-N
XLogP3.54
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea (CID 53259477) is 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea is CSc1ccccc1C1CCCN1C(=O)C(C)NC(=O)NCc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The InChIKey is TVKLFQICQPFXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(25-22(28)24-14-16-9-11-17(23)12-10-16)21(27)26-13-5-7-19(26)18-6-3-4-8-20(18)29-2/h3-4,6,8-12,15,19H,5,7,13-14,23H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea has a molecular weight of 412.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 53259477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).