1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea

C23H29N5O2 — CID 47039739

IUPAC1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
SMILESO=C1CN(c2ccc(NC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CCN1
InChIInChI=1S/C23H29N5O2/c29-22-17-28(15-12-24-22)21-8-6-19(7-9-21)25-23(30)26-20-10-13-27(14-11-20)16-18-4-2-1-3-5-18/h1-9,20H,10-17H2,(H,24,29)(H2,25,26,30)
InChIKeyHAXLPDONYGUXDJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.41
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea (PubChem CID 47039739) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
PubChem CID47039739
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
SMILESO=C1CN(c2ccc(NC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CCN1
InChIInChI=1S/C23H29N5O2/c29-22-17-28(15-12-24-22)21-8-6-19(7-9-21)25-23(30)26-20-10-13-27(14-11-20)16-18-4-2-1-3-5-18/h1-9,20H,10-17H2,(H,24,29)(H2,25,26,30)
InChIKeyHAXLPDONYGUXDJ-UHFFFAOYSA-N
XLogP2.41
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 78876541
1-(1-benzylpiperidin-4-yl)-3-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]urea
CID 51726136
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-(1-phenylpiperidin-4-yl)urea
CID 86830752
1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
CID 86830732
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-(1-benzylpiperidin-4-yl)-3-(2-methylpyrazol-3-yl)urea
CID 108813846

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea (CID 47039739) is 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea is O=C1CN(c2ccc(NC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CCN1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
The InChIKey is HAXLPDONYGUXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-22-17-28(15-12-24-22)21-8-6-19(7-9-21)25-23(30)26-20-10-13-27(14-11-20)16-18-4-2-1-3-5-18/h1-9,20H,10-17H2,(H,24,29)(H2,25,26,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea has a molecular weight of 407.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 47039739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).