1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

C26H35N5O2 — CID 78891165

IUPAC1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2ccc(CN3CCCC3=O)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H35N5O2/c1-29-17-18-30(24(20-29)22-7-3-2-4-8-22)16-6-14-27-26(33)28-23-12-10-21(11-13-23)19-31-15-5-9-25(31)32/h2-4,7-8,10-13,24H,5-6,9,14-20H2,1H3,(H2,27,28,33)
InChIKeyOERXYXIAPYSQSG-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.31
Rot. Bonds8

About 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (PubChem CID 78891165) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
PubChem CID78891165
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2ccc(CN3CCCC3=O)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H35N5O2/c1-29-17-18-30(24(20-29)22-7-3-2-4-8-22)16-6-14-27-26(33)28-23-12-10-21(11-13-23)19-31-15-5-9-25(31)32/h2-4,7-8,10-13,24H,5-6,9,14-20H2,1H3,(H2,27,28,33)
InChIKeyOERXYXIAPYSQSG-UHFFFAOYSA-N
XLogP3.31
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-phenylpropanamide
CID 37295921
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 55939655
1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 51116547
(2R)-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-2-phenylbutanamide
CID 124813932
1-[4-(cyclopropylmethoxy)phenyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 75463967
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
2-hydroxy-N-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-2-phenylacetamide
CID 111536754
1-[2-(diethylamino)-3-phenylpropyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78890347
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
CID 42957275
2,2-difluoro-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-morpholin-4-yl-3-oxopropanamide
CID 124885878

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (CID 78891165) is 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is CN1CCN(CCCNC(=O)Nc2ccc(CN3CCCC3=O)cc2)C(c2ccccc2)C1.
What is the InChIKey of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The InChIKey is OERXYXIAPYSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-29-17-18-30(24(20-29)22-7-3-2-4-8-22)16-6-14-27-26(33)28-23-12-10-21(11-13-23)19-31-15-5-9-25(31)32/h2-4,7-8,10-13,24H,5-6,9,14-20H2,1H3,(H2,27,28,33).
What are the key properties of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea has a molecular weight of 449.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 78891165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).