aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea

C38H36FN9O7 — CID 172945705

IUPACaminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(Oc2cccnc2)cc1.NNC(N)=O.O=Cc1ccc(F)cc1.O=Cc1ccc(Oc2cccnc2)cc1.Oc1cccnc1
InChIInChI=1S/C13H12N4O2.C12H9NO2.C7H5FO.C5H5NO.CH5N3O/c14-13(18)17-16-8-10-3-5-11(6-4-10)19-12-2-1-7-15-9-12;14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12;8-7-3-1-6(5-9)2-4-7;7-5-2-1-3-6-4-5;2-1(5)4-3/h1-9H,(H3,14,17,18);1-9H;1-5H;1-4,7H;3H2,(H3,2,4,5)/b16-8+;;;;
InChIKeyDBKARWHJBAHGHV-QORRZQPTSA-N
MW749.76 g/mol
LogP5.52
Rot. Bonds8

About aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea

aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea (PubChem CID 172945705) has the molecular formula C38H36FN9O7 and a molecular weight of 749.76 g/mol. Its IUPAC name is aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Nameaminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea
PubChem CID172945705
Molecular FormulaC38H36FN9O7
Molecular Weight749.76 g/mol
Exact Mass749.27
IUPAC Nameaminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(Oc2cccnc2)cc1.NNC(N)=O.O=Cc1ccc(F)cc1.O=Cc1ccc(Oc2cccnc2)cc1.Oc1cccnc1
InChIInChI=1S/C13H12N4O2.C12H9NO2.C7H5FO.C5H5NO.CH5N3O/c14-13(18)17-16-8-10-3-5-11(6-4-10)19-12-2-1-7-15-9-12;14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12;8-7-3-1-6(5-9)2-4-7;7-5-2-1-3-6-4-5;2-1(5)4-3/h1-9H,(H3,14,17,18);1-9H;1-5H;1-4,7H;3H2,(H3,2,4,5)/b16-8+;;;;
InChIKeyDBKARWHJBAHGHV-QORRZQPTSA-N
XLogP5.52
TPSA260.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

aminourea;1,3-benzodioxol-5-ol;4-(1,3-benzodioxol-5-yloxy)benzaldehyde;[(E)-[4-(1,3-benzodioxol-5-yloxy)phenyl]methylideneamino]urea;4-fluorobenzaldehyde
CID 172950634
[(E)-[4-(4-phenoxyphenoxy)phenyl]methylideneamino]urea
CID 10593753
[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea
CID 54511746
[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54483879
4-[(2E)-2-[(4-pyridin-3-yloxyphenyl)methylidene]hydrazinyl]phenol
CID 143199920
4-(4-fluorophenoxy)benzaldehyde
CID 3856802
1-[(E)-(4-fluorophenyl)methylideneamino]-3-pyridin-3-ylsulfanylurea
CID 20845743
1-ethyl-3-[[4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54299354
[(2-hydroxy-4-phenoxyphenyl)methylideneamino]urea
CID 175287544
3-iodobenzaldehyde;pyridin-3-ol;3-pyridin-3-yloxybenzaldehyde
CID 161288821
[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 6872564
[(Z)-[3-(4-chlorophenoxy)phenyl]methylideneamino]urea
CID 9017296

Frequently Asked Questions

What is the IUPAC name of aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea?
The IUPAC name of aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea (CID 172945705) is aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea.
What is the SMILES notation for aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea?
The canonical SMILES for aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea is NC(=O)N/N=C/c1ccc(Oc2cccnc2)cc1.NNC(N)=O.O=Cc1ccc(F)cc1.O=Cc1ccc(Oc2cccnc2)cc1.Oc1cccnc1.
What is the InChIKey of aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea?
The InChIKey is DBKARWHJBAHGHV-QORRZQPTSA-N. The full InChI is InChI=1S/C13H12N4O2.C12H9NO2.C7H5FO.C5H5NO.CH5N3O/c14-13(18)17-16-8-10-3-5-11(6-4-10)19-12-2-1-7-15-9-12;14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12;8-7-3-1-6(5-9)2-4-7;7-5-2-1-3-6-4-5;2-1(5)4-3/h1-9H,(H3,14,17,18);1-9H;1-5H;1-4,7H;3H2,(H3,2,4,5)/b16-8+;;;;.
What are the key properties of aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea?
aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea has a molecular weight of 749.76 g/mol, XLogP of 5.52, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;4-fluorobenzaldehyde;pyridin-3-ol;4-pyridin-3-yloxybenzaldehyde;[(E)-(4-pyridin-3-yloxyphenyl)methylideneamino]urea is sourced from PubChem (CID 172945705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).