1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione

C22H25ClN4O3 — CID 178099021

IUPAC1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(NC4(CCNO)CCC4)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H25ClN4O3/c23-20-17(3-1-4-18(20)27-14-9-19(28)25-21(27)29)15-5-7-16(8-6-15)26-22(10-2-11-22)12-13-24-30/h1,3-8,24,26,30H,2,9-14H2,(H,25,28,29)
InChIKeyJNGUDJRCBMKBLQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.16
Rot. Bonds7

About 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178099021) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178099021
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cccc(-c3ccc(NC4(CCNO)CCC4)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H25ClN4O3/c23-20-17(3-1-4-18(20)27-14-9-19(28)25-21(27)29)15-5-7-16(8-6-15)26-22(10-2-11-22)12-13-24-30/h1,3-8,24,26,30H,2,9-14H2,(H,25,28,29)
InChIKeyJNGUDJRCBMKBLQ-UHFFFAOYSA-N
XLogP4.16
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-3-[4-(7-oxo-5-thia-6,8-diazaspiro[3.4]octan-8-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178099066
1-[2-chloro-3-[4-(2,2-dimethyl-6-oxopiperidin-1-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178098837
1-[2-chloro-3-[4-(6-oxo-7-oxa-5-azaspiro[3.5]nonan-5-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178098987
1-[2-chloro-3-[4-[[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]methyl]phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178098836
1-[2-chloro-3-[4-(5-oxo-6-oxa-4-azaspiro[2.5]octan-4-yl)phenyl]phenyl]-1,3-diazinane-2,4-dione
CID 178099108
N-[4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]phenyl]-N-propylbutanamide
CID 178099478
1-(2,3-dichlorophenyl)-1,3-diazinane-2,4-dione
CID 79776901
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
1-(1-methyl-2-oxo-3-pyridinyl)-1,3-diazinane-2,4-dione
CID 155261434
2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2-methyloxolan-2-yl)methyl]benzamide
CID 46992861
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
1-(2-methyl-3-propan-2-ylphenyl)-1,3-diazinane-2,4-dione
CID 170954148

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione (CID 178099021) is 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cccc(-c3ccc(NC4(CCNO)CCC4)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is JNGUDJRCBMKBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c23-20-17(3-1-4-18(20)27-14-9-19(28)25-21(27)29)15-5-7-16(8-6-15)26-22(10-2-11-22)12-13-24-30/h1,3-8,24,26,30H,2,9-14H2,(H,25,28,29).
What are the key properties of 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 428.92 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-[[1-[2-(hydroxyamino)ethyl]cyclobutyl]amino]phenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178099021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).