1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea

C18H26N4O4 — CID 110613966

IUPAC1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea
SMILESCOc1ccc(N2CCN(C=O)CC2)cc1NC(=O)NC1CCOCC1
InChIInChI=1S/C18H26N4O4/c1-25-17-3-2-15(22-8-6-21(13-23)7-9-22)12-16(17)20-18(24)19-14-4-10-26-11-5-14/h2-3,12-14H,4-11H2,1H3,(H2,19,20,24)
InChIKeyJEQMUOSVXGIXQV-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.27
Rot. Bonds5

About 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea

1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea (PubChem CID 110613966) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea
PubChem CID110613966
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea
SMILESCOc1ccc(N2CCN(C=O)CC2)cc1NC(=O)NC1CCOCC1
InChIInChI=1S/C18H26N4O4/c1-25-17-3-2-15(22-8-6-21(13-23)7-9-22)12-16(17)20-18(24)19-14-4-10-26-11-5-14/h2-3,12-14H,4-11H2,1H3,(H2,19,20,24)
InChIKeyJEQMUOSVXGIXQV-UHFFFAOYSA-N
XLogP1.27
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 110604554
1-cyclopropyl-3-[4-(4-formylpiperazin-1-yl)phenyl]urea
CID 112981733
2-ethyl-N-(2-methoxy-5-morpholin-4-ylphenyl)butanamide
CID 110359745
N-(2-methoxy-5-morpholin-4-ylphenyl)pentanamide
CID 110359739
3-(4-ethylphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]propanamide
CID 110604577
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-phenoxypropanamide
CID 110428691
2-(2-methoxy-5-morpholin-4-ylanilino)-2-sulfanylideneacetamide
CID 11254914
4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde
CID 110613961
2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide
CID 110426115
2-bromo-N-(2-methoxy-5-morpholin-4-ylphenyl)benzamide
CID 110359755
N-(2-methoxy-5-morpholin-4-ylphenyl)pyridine-4-carboxamide
CID 84508322
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)oxolane-2-carboxamide
CID 110361978

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea (CID 110613966) is 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea is COc1ccc(N2CCN(C=O)CC2)cc1NC(=O)NC1CCOCC1.
What is the InChIKey of 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea?
The InChIKey is JEQMUOSVXGIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-25-17-3-2-15(22-8-6-21(13-23)7-9-22)12-16(17)20-18(24)19-14-4-10-26-11-5-14/h2-3,12-14H,4-11H2,1H3,(H2,19,20,24).
What are the key properties of 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea?
1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea has a molecular weight of 362.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 110613966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).