1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C22H27N5O2 — CID 36521056

IUPAC1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H27N5O2/c28-21-4-3-13-27(21)19-8-5-17(6-9-19)14-24-22(29)25-16-18-7-10-20(23-15-18)26-11-1-2-12-26/h5-10,15H,1-4,11-14,16H2,(H2,24,25,29)
InChIKeyXTKIDOGCAQEBLM-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.81
Rot. Bonds6

About 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 36521056) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID36521056
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H27N5O2/c28-21-4-3-13-27(21)19-8-5-17(6-9-19)14-24-22(29)25-16-18-7-10-20(23-15-18)26-11-1-2-12-26/h5-10,15H,1-4,11-14,16H2,(H2,24,25,29)
InChIKeyXTKIDOGCAQEBLM-UHFFFAOYSA-N
XLogP2.81
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745485
1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36513862
1-prop-2-enyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36507156
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 17489033
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
1-hydroxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 110907185
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 109389753
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
CID 97310846
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 8588320

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 36521056) is 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is O=C(NCc1ccc(N2CCCC2=O)cc1)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is XTKIDOGCAQEBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-21-4-3-13-27(21)19-8-5-17(6-9-19)14-24-22(29)25-16-18-7-10-20(23-15-18)26-11-1-2-12-26/h5-10,15H,1-4,11-14,16H2,(H2,24,25,29).
What are the key properties of 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 393.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 36521056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).