2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C23H27ClN2O3 — CID 55829646

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C23H27ClN2O3/c1-16-6-4-7-19(14-16)23(28)26-11-5-10-25(12-13-26)22(27)18(3)29-20-8-9-21(24)17(2)15-20/h4,6-9,14-15,18H,5,10-13H2,1-3H3
InChIKeyWYHWENMTBTWFAS-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.10
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55829646) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID55829646
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C23H27ClN2O3/c1-16-6-4-7-19(14-16)23(28)26-11-5-10-25(12-13-26)22(27)18(3)29-20-8-9-21(24)17(2)15-20/h4,6-9,14-15,18H,5,10-13H2,1-3H3
InChIKeyWYHWENMTBTWFAS-UHFFFAOYSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 17308649
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959
1-(4-benzoylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 18112386
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7394041
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 55829646) is 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1cccc(C(=O)N2CCCN(C(=O)C(C)Oc3ccc(Cl)c(C)c3)CC2)c1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WYHWENMTBTWFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-16-6-4-7-19(14-16)23(28)26-11-5-10-25(12-13-26)22(27)18(3)29-20-8-9-21(24)17(2)15-20/h4,6-9,14-15,18H,5,10-13H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 414.93 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55829646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).