1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one

C20H31N3O3 — CID 77093940

IUPAC1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccc(OCCCCN3CCOCC3)c2)CCN1
InChIInChI=1S/C20H31N3O3/c24-20-6-9-23(10-7-21-20)17-18-4-3-5-19(16-18)26-13-2-1-8-22-11-14-25-15-12-22/h3-5,16H,1-2,6-15,17H2,(H,21,24)
InChIKeySKWKPUKZDGTAKU-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.50
Rot. Bonds8

About 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one

1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 77093940) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID77093940
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccc(OCCCCN3CCOCC3)c2)CCN1
InChIInChI=1S/C20H31N3O3/c24-20-6-9-23(10-7-21-20)17-18-4-3-5-19(16-18)26-13-2-1-8-22-11-14-25-15-12-22/h3-5,16H,1-2,6-15,17H2,(H,21,24)
InChIKeySKWKPUKZDGTAKU-UHFFFAOYSA-N
XLogP1.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154921317
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
2-[3-(morpholin-4-ylmethyl)phenoxy]acetaldehyde
CID 54183396
4-[2-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethyl]morpholine
CID 77084965
2-[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 131942057
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
4-[2-[3-[[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenoxy]ethyl]morpholine
CID 133117277
4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
CID 99928489
1-benzyl-6-(4-morpholin-4-ylbutoxy)-3,4-dihydroquinolin-2-one
CID 86301465

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one (CID 77093940) is 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cccc(OCCCCN3CCOCC3)c2)CCN1.
What is the InChIKey of 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is SKWKPUKZDGTAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c24-20-6-9-23(10-7-21-20)17-18-4-3-5-19(16-18)26-13-2-1-8-22-11-14-25-15-12-22/h3-5,16H,1-2,6-15,17H2,(H,21,24).
What are the key properties of 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one?
1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 361.49 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 77093940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).