1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

C23H36N4O2 — CID 78890485

IUPAC1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESCC1CCN(CCCCNC(=O)NCc2cccc(CN3CCCC3=O)c2)CC1
InChIInChI=1S/C23H36N4O2/c1-19-9-14-26(15-10-19)12-3-2-11-24-23(29)25-17-20-6-4-7-21(16-20)18-27-13-5-8-22(27)28/h4,6-7,16,19H,2-3,5,8-15,17-18H2,1H3,(H2,24,25,29)
InChIKeyHKIBIKHJYMDETM-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.12
Rot. Bonds9

About 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 78890485) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
PubChem CID78890485
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
SMILESCC1CCN(CCCCNC(=O)NCc2cccc(CN3CCCC3=O)c2)CC1
InChIInChI=1S/C23H36N4O2/c1-19-9-14-26(15-10-19)12-3-2-11-24-23(29)25-17-20-6-4-7-21(16-20)18-27-13-5-8-22(27)28/h4,6-7,16,19H,2-3,5,8-15,17-18H2,1H3,(H2,24,25,29)
InChIKeyHKIBIKHJYMDETM-UHFFFAOYSA-N
XLogP3.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[(3-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108898444
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 86880052
trans-(1R,2R)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131992
N-cyclopropyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoylamino]benzamide
CID 112825341
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 78882277
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 78882437
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78890483
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 60583834
2-ethyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboxamide
CID 87004700
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 78890451
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78881617

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (CID 78890485) is 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is CC1CCN(CCCCNC(=O)NCc2cccc(CN3CCCC3=O)c2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is HKIBIKHJYMDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-19-9-14-26(15-10-19)12-3-2-11-24-23(29)25-17-20-6-4-7-21(16-20)18-27-13-5-8-22(27)28/h4,6-7,16,19H,2-3,5,8-15,17-18H2,1H3,(H2,24,25,29).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?
1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 400.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 78890485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).