3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea

C25H34BrN5O — CID 129105422

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(Br)cn2)C1
InChIInChI=1S/C25H34BrN5O/c1-29(23-12-16-31(19-23)24-8-7-22(26)17-28-24)25(32)27-13-9-20-10-14-30(15-11-20)18-21-5-3-2-4-6-21/h2-8,17,20,23H,9-16,18-19H2,1H3,(H,27,32)
InChIKeyYRJMSGFYASRRRC-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.37
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea

3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea (PubChem CID 129105422) has the molecular formula C25H34BrN5O and a molecular weight of 500.49 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea
PubChem CID129105422
Molecular FormulaC25H34BrN5O
Molecular Weight500.49 g/mol
Exact Mass499.19
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(Br)cn2)C1
InChIInChI=1S/C25H34BrN5O/c1-29(23-12-16-31(19-23)24-8-7-22(26)17-28-24)25(32)27-13-9-20-10-14-30(15-11-20)18-21-5-3-2-4-6-21/h2-8,17,20,23H,9-16,18-19H2,1H3,(H,27,32)
InChIKeyYRJMSGFYASRRRC-UHFFFAOYSA-N
XLogP4.37
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea (CID 129105422) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea is CN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(Br)cn2)C1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea?
The InChIKey is YRJMSGFYASRRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN5O/c1-29(23-12-16-31(19-23)24-8-7-22(26)17-28-24)25(32)27-13-9-20-10-14-30(15-11-20)18-21-5-3-2-4-6-21/h2-8,17,20,23H,9-16,18-19H2,1H3,(H,27,32).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea has a molecular weight of 500.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 129105422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).