1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea

C23H32N4O6 — CID 19038480

IUPAC1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea
SMILESO=C(NO)NCc1ccc(OCCCCCCCOc2ccc(CNC(=O)NO)cc2)cc1
InChIInChI=1S/C23H32N4O6/c28-22(26-30)24-16-18-6-10-20(11-7-18)32-14-4-2-1-3-5-15-33-21-12-8-19(9-13-21)17-25-23(29)27-31/h6-13,30-31H,1-5,14-17H2,(H2,24,26,28)(H2,25,27,29)
InChIKeyMGSSICAVRWNPCP-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.47
Rot. Bonds14

About 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea

1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea (PubChem CID 19038480) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea.

Molecular Properties

Compound Name1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea
PubChem CID19038480
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea
SMILESO=C(NO)NCc1ccc(OCCCCCCCOc2ccc(CNC(=O)NO)cc2)cc1
InChIInChI=1S/C23H32N4O6/c28-22(26-30)24-16-18-6-10-20(11-7-18)32-14-4-2-1-3-5-15-33-21-12-8-19(9-13-21)17-25-23(29)27-31/h6-13,30-31H,1-5,14-17H2,(H2,24,26,28)(H2,25,27,29)
InChIKeyMGSSICAVRWNPCP-UHFFFAOYSA-N
XLogP3.47
TPSA141.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
1-[3-(4-tert-butylphenoxy)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108882974
2-(diethylamino)-N-[(4-octoxyphenyl)methyl]acetamide;hydrochloride
CID 3026080
N-[(4-hydroxyphenyl)methyl]-2-(4-pentoxyphenyl)acetamide
CID 139995806
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
2-[(4-propoxyphenyl)methylcarbamoylamino]propanediamide
CID 56796089
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea?
The IUPAC name of 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea (CID 19038480) is 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea.
What is the SMILES notation for 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea?
The canonical SMILES for 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea is O=C(NO)NCc1ccc(OCCCCCCCOc2ccc(CNC(=O)NO)cc2)cc1.
What is the InChIKey of 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea?
The InChIKey is MGSSICAVRWNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6/c28-22(26-30)24-16-18-6-10-20(11-7-18)32-14-4-2-1-3-5-15-33-21-12-8-19(9-13-21)17-25-23(29)27-31/h6-13,30-31H,1-5,14-17H2,(H2,24,26,28)(H2,25,27,29).
What are the key properties of 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea?
1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea has a molecular weight of 460.53 g/mol, XLogP of 3.47, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[[4-[7-[4-[(hydroxycarbamoylamino)methyl]phenoxy]heptoxy]phenyl]methyl]urea is sourced from PubChem (CID 19038480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).