azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone

C23H33N3O2 — CID 108978812

IUPACazepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3(C(=O)N4CCCCCC4)CC3)CC2)c1C
InChIInChI=1S/C23H33N3O2/c1-18-8-7-9-20(19(18)2)24-14-16-26(17-15-24)22(28)23(10-11-23)21(27)25-12-5-3-4-6-13-25/h7-9H,3-6,10-17H2,1-2H3
InChIKeyXILRENOJXVMOSM-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.13
Rot. Bonds3

About azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone

azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone (PubChem CID 108978812) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
PubChem CID108978812
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Nameazepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3(C(=O)N4CCCCCC4)CC3)CC2)c1C
InChIInChI=1S/C23H33N3O2/c1-18-8-7-9-20(19(18)2)24-14-16-26(17-15-24)22(28)23(10-11-23)21(27)25-12-5-3-4-6-13-25/h7-9H,3-6,10-17H2,1-2H3
InChIKeyXILRENOJXVMOSM-UHFFFAOYSA-N
XLogP3.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenylcyclobutyl)methanone
CID 110436569
1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dipropylcyclopropane-1-carboxamide
CID 108978811
1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-propylcyclopropane-1-carboxamide
CID 108970254
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 108978820
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone?
The IUPAC name of azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone (CID 108978812) is azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone?
The canonical SMILES for azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone is Cc1cccc(N2CCN(C(=O)C3(C(=O)N4CCCCCC4)CC3)CC2)c1C.
What is the InChIKey of azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone?
The InChIKey is XILRENOJXVMOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-18-8-7-9-20(19(18)2)24-14-16-26(17-15-24)22(28)23(10-11-23)21(27)25-12-5-3-4-6-13-25/h7-9H,3-6,10-17H2,1-2H3.
What are the key properties of azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone?
azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone has a molecular weight of 383.54 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]methanone is sourced from PubChem (CID 108978812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).