1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea

C21H27FN4O — CID 43956378

IUPAC1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea
SMILESCN(C)c1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H27FN4O/c1-25(2)19-11-5-16(6-12-19)20(26-13-3-4-14-26)15-23-21(27)24-18-9-7-17(22)8-10-18/h5-12,20H,3-4,13-15H2,1-2H3,(H2,23,24,27)
InChIKeyKRUZFMGUXUUROS-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.85
Rot. Bonds6

About 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea

1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea (PubChem CID 43956378) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea
PubChem CID43956378
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea
SMILESCN(C)c1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H27FN4O/c1-25(2)19-11-5-16(6-12-19)20(26-13-3-4-14-26)15-23-21(27)24-18-9-7-17(22)8-10-18/h5-12,20H,3-4,13-15H2,1-2H3,(H2,23,24,27)
InChIKeyKRUZFMGUXUUROS-UHFFFAOYSA-N
XLogP3.85
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379
1-(3-chlorophenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]urea
CID 7496603
1-(3,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
CID 43957079
1-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 30293942
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 43956388
N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192461
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea (CID 43956378) is 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea is CN(C)c1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCCC2)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea?
The InChIKey is KRUZFMGUXUUROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-25(2)19-11-5-16(6-12-19)20(26-13-3-4-14-26)15-23-21(27)24-18-9-7-17(22)8-10-18/h5-12,20H,3-4,13-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea?
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea has a molecular weight of 370.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 43956378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).