1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea

C22H30N4O6 — CID 54418481

IUPAC1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(OCCCCCCOc2ccc(CN(O)C(N)=O)cc2)cc1
InChIInChI=1S/C22H30N4O6/c23-21(27)25(29)15-17-5-9-19(10-6-17)31-13-3-1-2-4-14-32-20-11-7-18(8-12-20)16-26(30)22(24)28/h5-12,29-30H,1-4,13-16H2,(H2,23,27)(H2,24,28)
InChIKeyVZCVXRDKDXGQBP-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.24
Rot. Bonds13

About 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea

1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea (PubChem CID 54418481) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea
PubChem CID54418481
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(OCCCCCCOc2ccc(CN(O)C(N)=O)cc2)cc1
InChIInChI=1S/C22H30N4O6/c23-21(27)25(29)15-17-5-9-19(10-6-17)31-13-3-1-2-4-14-32-20-11-7-18(8-12-20)16-26(30)22(24)28/h5-12,29-30H,1-4,13-16H2,(H2,23,27)(H2,24,28)
InChIKeyVZCVXRDKDXGQBP-UHFFFAOYSA-N
XLogP3.24
TPSA151.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.24
H-Bond Donors ≤ 54
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-[7-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]heptoxy]phenyl]methyl]-1-hydroxyurea
CID 54502989
1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea
CID 54414474
(4-nonoxyphenyl)methyl carbamate
CID 154021041
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
CID 118229822
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
[amino-[4-[6-[4-[amino(azaniumylidene)methyl]phenoxy]hexoxy]phenyl]methylidene]azanium
CID 51381298
5-[4-(2-aminoethyl)phenoxy]pentanamide
CID 114281504
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
8-[4-(aminomethyl)phenoxy]octan-1-ol
CID 71278332
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea (CID 54418481) is 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1ccc(OCCCCCCOc2ccc(CN(O)C(N)=O)cc2)cc1.
What is the InChIKey of 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea?
The InChIKey is VZCVXRDKDXGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c23-21(27)25(29)15-17-5-9-19(10-6-17)31-13-3-1-2-4-14-32-20-11-7-18(8-12-20)16-26(30)22(24)28/h5-12,29-30H,1-4,13-16H2,(H2,23,27)(H2,24,28).
What are the key properties of 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea?
1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea has a molecular weight of 446.50 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]hexoxy]phenyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 54418481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).