[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone

C28H31N3O — CID 46100791

IUPAC[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1
InChIInChI=1S/C28H31N3O/c1-29(2)24-11-7-10-23(20-24)28(32)31-18-16-30(17-19-31)27-25-12-5-3-8-21(25)14-15-22-9-4-6-13-26(22)27/h3-13,20,27H,14-19H2,1-2H3
InChIKeyKOIOXVMIISEZQQ-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.40
Rot. Bonds3

About [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone

[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone (PubChem CID 46100791) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone
PubChem CID46100791
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1
InChIInChI=1S/C28H31N3O/c1-29(2)24-11-7-10-23(20-24)28(32)31-18-16-30(17-19-31)27-25-12-5-3-8-21(25)14-15-22-9-4-6-13-26(22)27/h3-13,20,27H,14-19H2,1-2H3
InChIKeyKOIOXVMIISEZQQ-UHFFFAOYSA-N
XLogP4.40
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
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CID 121153337
1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807298
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110741465
[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110399802
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 110365155
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
[3-(dimethylamino)phenyl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585104
[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
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CID 9150197

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone (CID 46100791) is [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone is CN(C)c1cccc(C(=O)N2CCN(C3c4ccccc4CCc4ccccc43)CC2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone?
The InChIKey is KOIOXVMIISEZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-29(2)24-11-7-10-23(20-24)28(32)31-18-16-30(17-19-31)27-25-12-5-3-8-21(25)14-15-22-9-4-6-13-26(22)27/h3-13,20,27H,14-19H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone?
[3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone has a molecular weight of 425.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46100791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).