1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

C23H27ClN2O4 — CID 45218844

IUPAC1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C(=O)C(C)Oc3ccc(Cl)cc3C)CCC2=O)cc1
InChIInChI=1S/C23H27ClN2O4/c1-16-14-19(24)6-9-21(16)30-17(2)23(28)25-11-10-22(27)26(13-12-25)15-18-4-7-20(29-3)8-5-18/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyUBCYYFGYYZTIFH-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 45218844) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID45218844
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C(=O)C(C)Oc3ccc(Cl)cc3C)CCC2=O)cc1
InChIInChI=1S/C23H27ClN2O4/c1-16-14-19(24)6-9-21(16)30-17(2)23(28)25-11-10-22(27)26(13-12-25)15-18-4-7-20(29-3)8-5-18/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyUBCYYFGYYZTIFH-UHFFFAOYSA-N
XLogP3.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 25364187
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
1-[(2S)-2-cyclopentyl-2-phenylacetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26336843
N-butan-2-yl-2-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 55563733

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 45218844) is 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCN(C(=O)C(C)Oc3ccc(Cl)cc3C)CCC2=O)cc1.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is UBCYYFGYYZTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-16-14-19(24)6-9-21(16)30-17(2)23(28)25-11-10-22(27)26(13-12-25)15-18-4-7-20(29-3)8-5-18/h4-9,14,17H,10-13,15H2,1-3H3.
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 430.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 45218844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).