1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea

C24H34N4O5 — CID 15490931

IUPAC1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea
SMILESCCC(CC)N(O)C(=O)Nc1ccc(Oc2ccc(NC(=O)N(O)C(CC)CC)cc2)cc1
InChIInChI=1S/C24H34N4O5/c1-5-19(6-2)27(31)23(29)25-17-9-13-21(14-10-17)33-22-15-11-18(12-16-22)26-24(30)28(32)20(7-3)8-4/h9-16,19-20,31-32H,5-8H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyBWOHDKYYDSDFRM-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.30
Rot. Bonds10

About 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea

1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea (PubChem CID 15490931) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea.

Molecular Properties

Compound Name1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea
PubChem CID15490931
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea
SMILESCCC(CC)N(O)C(=O)Nc1ccc(Oc2ccc(NC(=O)N(O)C(CC)CC)cc2)cc1
InChIInChI=1S/C24H34N4O5/c1-5-19(6-2)27(31)23(29)25-17-9-13-21(14-10-17)33-22-15-11-18(12-16-22)26-24(30)28(32)20(7-3)8-4/h9-16,19-20,31-32H,5-8H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyBWOHDKYYDSDFRM-UHFFFAOYSA-N
XLogP6.30
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871
2-[4-[[methyl(pentan-3-yl)carbamoyl]amino]phenoxy]acetic acid
CID 63771357
2-bromo-N-(4-phenoxyphenyl)butanamide
CID 63463042
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 9323664
1-(2,2-diethoxyethyl)-1-methyl-3-(4-phenoxyphenyl)urea
CID 23451795
1-amino-3-(4-ethoxyphenyl)-1-methylurea
CID 154129806
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 143188431
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea?
The IUPAC name of 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea (CID 15490931) is 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea.
What is the SMILES notation for 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea?
The canonical SMILES for 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea is CCC(CC)N(O)C(=O)Nc1ccc(Oc2ccc(NC(=O)N(O)C(CC)CC)cc2)cc1.
What is the InChIKey of 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea?
The InChIKey is BWOHDKYYDSDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-5-19(6-2)27(31)23(29)25-17-9-13-21(14-10-17)33-22-15-11-18(12-16-22)26-24(30)28(32)20(7-3)8-4/h9-16,19-20,31-32H,5-8H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea?
1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea has a molecular weight of 458.56 g/mol, XLogP of 6.30, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[4-[4-[[hydroxy(pentan-3-yl)carbamoyl]amino]phenoxy]phenyl]-1-pentan-3-ylurea is sourced from PubChem (CID 15490931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).