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

C21H26N4O2S — CID 72771087

IUPAC1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
InChIKeyBWOIOAFNMATNEP-GOSISDBHSA-N
MW398.53 g/mol
LogP3.15
Rot. Bonds6

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

1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 72771087) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
PubChem CID72771087
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
InChIKeyBWOIOAFNMATNEP-GOSISDBHSA-N
XLogP3.15
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.15
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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Related Compounds

1-[(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476250
1-(4-Aminobenzyl)-3-{2-Oxo-2-[(2r)-2-Phenylpyrrolidin-1-Yl]ethyl}urea
CID 121231456
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 4882613
(4R)-2-[4-(carbamoylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46232044
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
CID 127046107
SMCypI C31
CID 134817255
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2504108
1-[(4-Aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-ethyl]urea
CID 53240421
1-[(4-Aminophenyl)methyl]-3-[3-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidine-1-carbonyl]propyl]urea
CID 53259475
1-(4-Aminobenzyl)-3-[(2s)-4-(Methylsulfanyl)-1-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-1-Oxobutan-2-Yl]urea
CID 72771088
2-(carbamoylamino)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 2997797

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 72771087) is 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
The InChIKey is BWOIOAFNMATNEP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?
1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 398.53 g/mol, XLogP of 3.15, 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-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 72771087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).