2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C22H28ClN3O2 — CID 23741163

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(CN2CCCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H28ClN3O2/c1-17-6-4-7-19(24-17)16-25-12-5-13-26(15-14-25)21(27)22(2,3)28-20-10-8-18(23)9-11-20/h4,6-11H,5,12-16H2,1-3H3
InChIKeyAYGBSYXMKSPBAF-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 23741163) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID23741163
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(CN2CCCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H28ClN3O2/c1-17-6-4-7-19(24-17)16-25-12-5-13-26(15-14-25)21(27)22(2,3)28-20-10-8-18(23)9-11-20/h4,6-11H,5,12-16H2,1-3H3
InChIKeyAYGBSYXMKSPBAF-UHFFFAOYSA-N
XLogP3.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

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(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
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N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
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2-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]benzamide
CID 23853459
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
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2-(4-chlorophenoxy)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-methylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 23741163) is 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1cccc(CN2CCCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is AYGBSYXMKSPBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-17-6-4-7-19(24-17)16-25-12-5-13-26(15-14-25)21(27)22(2,3)28-20-10-8-18(23)9-11-20/h4,6-11H,5,12-16H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 401.94 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 23741163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).