1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea

C23H27BrN4O2 — CID 1064177

IUPAC1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1)Nc1ccccc1Br
InChIInChI=1S/C23H27BrN4O2/c24-19-8-2-3-9-20(19)26-23(30)25-17-10-11-21(27-12-6-7-13-27)18(16-17)22(29)28-14-4-1-5-15-28/h2-3,8-11,16H,1,4-7,12-15H2,(H2,25,26,30)
InChIKeyZOEOTNCOQHFTEP-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.32
Rot. Bonds4

About 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea

1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (PubChem CID 1064177) has the molecular formula C23H27BrN4O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
PubChem CID1064177
Molecular FormulaC23H27BrN4O2
Molecular Weight471.40 g/mol
Exact Mass470.13
IUPAC Name1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1)Nc1ccccc1Br
InChIInChI=1S/C23H27BrN4O2/c24-19-8-2-3-9-20(19)26-23(30)25-17-10-11-21(27-12-6-7-13-27)18(16-17)22(29)28-14-4-1-5-15-28/h2-3,8-11,16H,1,4-7,12-15H2,(H2,25,26,30)
InChIKeyZOEOTNCOQHFTEP-UHFFFAOYSA-N
XLogP5.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
CID 1065599
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065174
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 1064185
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
2,2-dichloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]acetamide
CID 1063786
1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 5140990
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (CID 1064177) is 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is O=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The InChIKey is ZOEOTNCOQHFTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2/c24-19-8-2-3-9-20(19)26-23(30)25-17-10-11-21(27-12-6-7-13-27)18(16-17)22(29)28-14-4-1-5-15-28/h2-3,8-11,16H,1,4-7,12-15H2,(H2,25,26,30).
What are the key properties of 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea has a molecular weight of 471.40 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 1064177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).