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

C25H34N4O2S — CID 53259476

IUPAC1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea
SMILESCSc1ccccc1C1CCCN1C(=O)C(CC(C)C)NC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C25H34N4O2S/c1-17(2)15-21(28-25(31)27-16-18-10-12-19(26)13-11-18)24(30)29-14-6-8-22(29)20-7-4-5-9-23(20)32-3/h4-5,7,9-13,17,21-22H,6,8,14-16,26H2,1-3H3,(H2,27,28,31)
InChIKeyLHLXNADAGIEAJY-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.57
Rot. Bonds8

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

1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea (PubChem CID 53259476) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea
PubChem CID53259476
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea
SMILESCSc1ccccc1C1CCCN1C(=O)C(CC(C)C)NC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C25H34N4O2S/c1-17(2)15-21(28-25(31)27-16-18-10-12-19(26)13-11-18)24(30)29-14-6-8-22(29)20-7-4-5-9-23(20)32-3/h4-5,7,9-13,17,21-22H,6,8,14-16,26H2,1-3H3,(H2,27,28,31)
InChIKeyLHLXNADAGIEAJY-UHFFFAOYSA-N
XLogP4.57
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.57
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-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea (CID 53259476) is 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea is CSc1ccccc1C1CCCN1C(=O)C(CC(C)C)NC(=O)NCc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea?
The InChIKey is LHLXNADAGIEAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-17(2)15-21(28-25(31)27-16-18-10-12-19(26)13-11-18)24(30)29-14-6-8-22(29)20-7-4-5-9-23(20)32-3/h4-5,7,9-13,17,21-22H,6,8,14-16,26H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea?
1-[(4-aminophenyl)methyl]-3-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea has a molecular weight of 454.64 g/mol, XLogP of 4.57, 8 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-[4-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea is sourced from PubChem (CID 53259476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).