1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

C18H25ClN2O3 — CID 25364187

IUPAC1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CCC1=O
InChIInChI=1S/C18H25ClN2O3/c1-13(2)12-21-10-9-20(8-7-17(21)22)18(23)14(3)24-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3/t14-/m0/s1
InChIKeyHINWLRQZWHCQLO-AWEZNQCLSA-N
MW352.86 g/mol
LogP2.82
Rot. Bonds5

About 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 25364187) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID25364187
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CCC1=O
InChIInChI=1S/C18H25ClN2O3/c1-13(2)12-21-10-9-20(8-7-17(21)22)18(23)14(3)24-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3/t14-/m0/s1
InChIKeyHINWLRQZWHCQLO-AWEZNQCLSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
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(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 93070873

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one (CID 25364187) is 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CCC1=O.
What is the InChIKey of 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is HINWLRQZWHCQLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-13(2)12-21-10-9-20(8-7-17(21)22)18(23)14(3)24-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one?
1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 352.86 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 25364187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).