1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one

C18H25ClN2O3 — CID 94485126

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCCOc2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-14-13-16(6-7-17(14)19)24-12-3-5-18(23)21-9-4-8-20(10-11-21)15(2)22/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyVUDBPZKWSLCEBP-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.89
Rot. Bonds5

About 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one (PubChem CID 94485126) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
PubChem CID94485126
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCCOc2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-14-13-16(6-7-17(14)19)24-12-3-5-18(23)21-9-4-8-20(10-11-21)15(2)22/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyVUDBPZKWSLCEBP-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715919
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
CID 134055781
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 38619089
N-[1-[4-(4-chloro-3-methylphenoxy)butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512383
7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656381
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 135088684

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one (CID 94485126) is 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one is CC(=O)N1CCCN(C(=O)CCCOc2ccc(Cl)c(C)c2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one?
The InChIKey is VUDBPZKWSLCEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-14-13-16(6-7-17(14)19)24-12-3-5-18(23)21-9-4-8-20(10-11-21)15(2)22/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one has a molecular weight of 352.86 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one is sourced from PubChem (CID 94485126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).