1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

C17H20N4O3 — CID 38285248

IUPAC1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESO=C1CN(c2ccc(CNC(=O)NCc3ccco3)cc2)CCN1
InChIInChI=1S/C17H20N4O3/c22-16-12-21(8-7-18-16)14-5-3-13(4-6-14)10-19-17(23)20-11-15-2-1-9-24-15/h1-6,9H,7-8,10-12H2,(H,18,22)(H2,19,20,23)
InChIKeyOMRCIFSWOOUOMO-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.22
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea

1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (PubChem CID 38285248) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
PubChem CID38285248
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
SMILESO=C1CN(c2ccc(CNC(=O)NCc3ccco3)cc2)CCN1
InChIInChI=1S/C17H20N4O3/c22-16-12-21(8-7-18-16)14-5-3-13(4-6-14)10-19-17(23)20-11-15-2-1-9-24-15/h1-6,9H,7-8,10-12H2,(H,18,22)(H2,19,20,23)
InChIKeyOMRCIFSWOOUOMO-UHFFFAOYSA-N
XLogP1.22
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 38314914
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide
CID 46443064
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
1-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]urea
CID 17399631
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38289897
4-[4-(furan-2-yl)phenyl]piperazin-2-one
CID 168526951

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea (CID 38285248) is 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is O=C1CN(c2ccc(CNC(=O)NCc3ccco3)cc2)CCN1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
The InChIKey is OMRCIFSWOOUOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16-12-21(8-7-18-16)14-5-3-13(4-6-14)10-19-17(23)20-11-15-2-1-9-24-15/h1-6,9H,7-8,10-12H2,(H,18,22)(H2,19,20,23).
What are the key properties of 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea?
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea has a molecular weight of 328.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 38285248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).