2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide

C28H40ClN3O2 — CID 5039902

IUPAC2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide
SMILESCC(C)CC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H40ClN3O2/c1-20(2)17-26(33)31-14-11-30(12-15-31)13-16-32(27(34)23-7-5-6-8-25(23)29)19-21-9-10-22-18-24(21)28(22,3)4/h5-9,20,22,24H,10-19H2,1-4H3
InChIKeyAYSAZPKYXJDVRX-UHFFFAOYSA-N
MW486.10 g/mol
LogP4.96
Rot. Bonds8

About 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide

2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 5039902) has the molecular formula C28H40ClN3O2 and a molecular weight of 486.10 g/mol. Its IUPAC name is 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide
PubChem CID5039902
Molecular FormulaC28H40ClN3O2
Molecular Weight486.10 g/mol
Exact Mass485.28
IUPAC Name2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide
SMILESCC(C)CC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H40ClN3O2/c1-20(2)17-26(33)31-14-11-30(12-15-31)13-16-32(27(34)23-7-5-6-8-25(23)29)19-21-9-10-22-18-24(21)28(22,3)4/h5-9,20,22,24H,10-19H2,1-4H3
InChIKeyAYSAZPKYXJDVRX-UHFFFAOYSA-N
XLogP4.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.10
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide (CID 5039902) is 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide is CC(C)CC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is AYSAZPKYXJDVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O2/c1-20(2)17-26(33)31-14-11-30(12-15-31)13-16-32(27(34)23-7-5-6-8-25(23)29)19-21-9-10-22-18-24(21)28(22,3)4/h5-9,20,22,24H,10-19H2,1-4H3.
What are the key properties of 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide?
2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 486.10 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 5039902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).